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1,3-bis(di-t-butylphosphinomethyl)benzene
1,3-bis(di-t-butylphosphinomethyl)benzene
ID: BP-12159
CAS:149968-36-5
Supplier:BroadPharm

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SMILES:P(C(C)(C)C)(C(C)(C)C)Cc1cc(CP(C(C)(C)C)C(C)(C)C)ccc1	
FORMULA: C24H44P2
MASS: 394.5537
EXACT MASS: 394.2918247
INTERATOMIC DISTANCES

              P   1      P   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   P   1    0.0000 
   P   2    6.4917     0.0000 
   C   3    1.2500     6.6110     0.0000 
   C   4    1.2507     7.6007     2.1654     0.0000 
   C   5    6.6110     1.2500     6.4917     7.8036     0.0000 
   C   6    7.6007     1.2507     7.8036     8.6583     2.1654     0.0000 
   C   7    5.4485     1.2471     5.7281     6.4958     2.1634     2.1625 
   C   8    1.2471     5.4485     2.1634     2.1625     5.7281     6.4958 
   C   9    4.3292     2.1625     4.5060     5.4485     2.4978     3.3054 
   C  10    2.1625     4.3292     2.4978     3.3054     4.5060     5.4485 
   C  11    3.3055     3.3054     3.7485     4.3292     3.7484     4.3291 
   C  12    3.7485     3.7484     3.3055     4.9992     3.3054     4.9991 
   C  13    1.7678     7.8420     1.2500     1.8824     7.7417     9.0220 
   C  14    2.5000     6.9564     1.2500     3.3074     6.6110     8.1943 
   C  15    1.7687     7.1569     2.9936     1.2507     7.5534     8.1060 
   C  16    2.5013     8.7481     3.3082     1.2507     9.0120     9.7616 
   C  17    1.7687     8.2128     1.8828     1.2507     8.2381     9.3463 
   C  18    5.3887     1.7678     5.2417     6.5971     1.2500     2.9933 
   C  19    6.9564     2.5000     6.6110     8.1943     1.2500     3.3074 
   C  20    7.8420     1.7678     7.7417     9.0220     1.2500     1.8824 
   C  21    1.7678     5.3887     1.2500     2.9933     5.2417     6.5971 
   C  22    8.2128     1.7687     8.2381     9.3463     1.8828     1.2507 
   C  23    8.7482     2.5014     9.0121     9.7617     3.3083     1.2508 
   C  24    7.1569     1.7687     7.5534     8.1060     2.9936     1.2507 
   C  25    2.4978     4.5060     2.1625     3.7484     4.3292     5.7281 
   C  26    4.5060     2.4978     4.3292     5.7281     2.1625     3.7484 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.3333     0.0000 
   C   9    1.2507     3.3096     0.0000 
   C  10    3.3096     1.2507     2.1667     0.0000 
   C  11    2.1666     2.1667     1.2507     1.2508     0.0000 
   C  12    3.3082     3.3083     2.1654     2.1655     2.5000     0.0000 
   C  13    6.9213     2.9901     5.7175     3.6342     4.8712     4.5391 
   C  14    6.2499     3.3061     4.9992     3.3055     4.5057     3.3055 
   C  15    5.9699     1.8808     5.0832     3.1284     3.8594     5.1537 
   C  16    7.6048     3.3054     6.6150     4.5060     5.4485     6.2499 
   C  17    7.2027     2.9906     6.0549     3.8978     5.0713     5.1528 
   C  18    1.8828     4.5653     1.5476     3.3232     2.7384     2.0914 
   C  19    3.3061     6.2499     3.3055     4.9992     4.5056     3.3054 
   C  20    2.9901     6.9213     3.6342     5.7175     4.8711     4.5390 
   C  21    4.5653     1.8828     3.3232     1.5476     2.7385     2.0915 
   C  22    2.9906     7.2027     3.8978     6.0549     5.0712     5.1527 
   C  23    3.3055     7.6049     4.5060     6.6151     5.4485     6.2499 
   C  24    1.8808     5.9699     3.1284     5.0832     3.8593     5.1537 
   C  25    3.7521     2.1654     2.5014     1.2500     2.1655     1.2508 
   C  26    2.1654     3.7521     1.2500     2.5014     2.1654     1.2507 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7678     0.0000 
   C  15    3.0624     4.2332     0.0000 
   C  16    2.6627     4.3309     1.7687     0.0000 
   C  17    0.9148     2.6621     2.5013     1.7687     0.0000 
   C  18    6.4917     5.3887     6.4220     7.8188     6.9949     0.0000 
   C  19    7.8420     6.4917     8.1248     9.4355     8.4504     1.7678 
   C  20    8.9917     7.8420     8.7173    10.2188     9.4831     2.5000 
   C  21    2.5000     1.7678     3.4161     4.2336     3.0624     3.9917 
   C  22    9.4831     8.4504     8.9253    10.5064     9.9083     3.0624 
   C  23   10.2189     9.4356     9.1282    10.8250    10.5065     4.2337 
   C  24    8.7173     8.1248     7.4083     9.1281     8.9253     3.4161 
   C  25    3.4125     2.4978     3.9522     4.9991     3.9509     3.0792 
   C  26    5.5792     4.5060     5.6278     6.9603     6.0892     0.9125 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7678     0.0000 
   C  21    5.3887     6.4917     0.0000 
   C  22    2.6621     0.9148     6.9949     0.0000 
   C  23    4.3309     2.6628     7.8188     1.7687     0.0000 
   C  24    4.2332     3.0624     6.4220     2.5013     1.7688     0.0000 
   C  25    4.5060     5.5792     0.9125     6.0892     6.9604     5.6278 
   C  26    2.4978     3.4125     3.0792     3.9509     4.9992     3.9522 

              C  25      C  26
              ----------------------
   C  25    0.0000 
   C  26    2.1667     0.0000 



ATOMIC CHARGES
   P   1   -0.0763307962
   P   2   -0.0763307962
   C   3    0.0144837457
   C   4    0.0144837457
   C   5    0.0144837457
   C   6    0.0144837457
   C   7    0.0475306143
   C   8    0.0475306143
   C   9   -0.0181283369
   C  10   -0.0181283369
   C  11   -0.0078221798
   C  12   -0.0006222513
   C  13    0.0043522933
   C  14    0.0043522933
   C  15    0.0043522933
   C  16    0.0043522933
   C  17    0.0043522933
   C  18    0.0043522933
   C  19    0.0043522933
   C  20    0.0043522933
   C  21    0.0043522933
   C  22    0.0043522933
   C  23    0.0043522933
   C  24    0.0043522933
   C  25   -0.0039305165
   C  26   -0.0039305165


BOND ANGLES
   3    1    4   C3    P   C3    119.982
   3    1    8   C3    P   C3    120.077
   4    1    8   C3    P   C3    119.941
   5    2    7   C3    P   C3    120.077
   6    2    7   C3    P   C3    119.941
   5    2    6   C3    P   C3    119.982
   1    3   13    P   C3   C3     90.000
   1    3   14    P   C3   C3    179.974
   1    3   21    P   C3   C3     90.000
  13    3   14   C3   C3   C3     90.000
  13    3   21   C3   C3   C3    179.974
  14    3   21   C3   C3   C3     90.000
   1    4   15    P   C3   C3     90.000
   1    4   16    P   C3   C3    179.974
   1    4   17    P   C3   C3     90.000
  15    4   16   C3   C3   C3     90.000
  15    4   17   C3   C3   C3    179.974
  16    4   17   C3   C3   C3     90.000
   2    5   18    P   C3   C3     90.000
   2    5   19    P   C3   C3    179.974
   2    5   20    P   C3   C3     90.000
  18    5   19   C3   C3   C3     90.000
  18    5   20   C3   C3   C3    179.974
  19    5   20   C3   C3   C3     90.000
   2    6   22    P   C3   C3     90.000
   2    6   23    P   C3   C3    179.974
   2    6   24    P   C3   C3     90.000
  22    6   23   C3   C3   C3     89.998
  22    6   24   C3   C3   C3    179.974
  23    6   24   C3   C3   C3     90.002
   2    7    9    P   C3  Car    119.941
   1    8   10    P   C3  Car    119.941
   7    9   11   C3  Car  Car    120.035
   7    9   26   C3  Car  Car    119.982
  11    9   26  Car  Car  Car    119.982
   8   10   11   C3  Car  Car    120.037
   8   10   25   C3  Car  Car    119.982
  11   10   25  Car  Car  Car    119.980
   9   11   10  Car  Car  Car    120.037
  25   12   26  Car  Car  Car    120.037
  10   25   12  Car  Car  Car    119.980
   9   26   12  Car  Car  Car    119.982


TORSION ANGLES
   5    2    7    9      0.026
   6    2    7    9    179.974
  13    3    1    4      0.026
  13    3    1    8    179.974
  14    3    1    4    180.000
  14    3    1    8    180.000
  21    3    1    4    179.974
  21    3    1    8      0.026
  15    4    1    3    179.974
  15    4    1    8      0.026
  16    4    1    3      0.026
  16    4    1    8    179.974
  17    4    1    3      0.026
  17    4    1    8    179.974
  18    5    2    7      0.026
  18    5    2    6    179.974
  19    5    2    7    180.000
  19    5    2    6    180.000
  20    5    2    7    179.974
  20    5    2    6      0.026
  22    6    2    7    179.974
  22    6    2    5      0.026
  23    6    2    7    179.974
  23    6    2    5      0.026
  24    6    2    7      0.026
  24    6    2    5    179.974
   2    7    9   11    179.974
   2    7    9   26      0.026
  10    8    1    3      0.026
  10    8    1    4    179.974
   7    9   11   10    179.974
  26    9   11   10      0.026
  11   10    8    1    179.974
  25   10    8    1      0.026
   9   11   10    8    179.974
   9   11   10   25      0.026
  26   12   25   10      0.026
  12   25   10    8    179.974
  12   25   10   11      0.026
   9   26   12   25      0.026
  12   26    9    7    179.974
  12   26    9   11      0.026