[(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane

C42H28F12O2P2 — CID 100994751

IUPAC[(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane
SMILESFC(F)(F)c1ccc(P(O[C@@H](c2ccccc2)[C@@H](OP(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C42H28F12O2P2/c43-39(44,45)29-11-19-33(20-12-29)57(34-21-13-30(14-22-34)40(46,47)48)55-37(27-7-3-1-4-8-27)38(28-9-5-2-6-10-28)56-58(35-23-15-31(16-24-35)41(49,50)51)36-25-17-32(18-26-36)42(52,53)54/h1-26,37-38H/t37-,38-/m0/s1
InChIKeyXRHGTSOAJNIDLC-UWXQCODUSA-N
MW854.61 g/mol
LogP12.67
Rot. Bonds11

About [(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane

[(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane (PubChem CID 100994751) has the molecular formula C42H28F12O2P2 and a molecular weight of 854.61 g/mol. Its IUPAC name is [(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane.

Molecular Properties

Compound Name[(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane
PubChem CID100994751
Molecular FormulaC42H28F12O2P2
Molecular Weight854.61 g/mol
Exact Mass854.14
IUPAC Name[(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane
SMILESFC(F)(F)c1ccc(P(O[C@@H](c2ccccc2)[C@@H](OP(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C42H28F12O2P2/c43-39(44,45)29-11-19-33(20-12-29)57(34-21-13-30(14-22-34)40(46,47)48)55-37(27-7-3-1-4-8-27)38(28-9-5-2-6-10-28)56-58(35-23-15-31(16-24-35)41(49,50)51)36-25-17-32(18-26-36)42(52,53)54/h1-26,37-38H/t37-,38-/m0/s1
InChIKeyXRHGTSOAJNIDLC-UWXQCODUSA-N
XLogP12.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.61
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Benzenemethanol, alpha-(trifluoromethyl)-, phosphate (3:1)
CID 594366
[(1R,2R)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxycyclohexyl]oxy-bis[4-(trifluoromethyl)phenyl]phosphane
CID 21111793
[(1R,2R)-2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxycyclohexyl]oxy-bis[3,5-bis(trifluoromethyl)phenyl]phosphane
CID 87601341
[(1S,2S)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanyloxy-1,2-diphenylethoxy]-bis(2,3,4,5,6-pentafluorophenyl)phosphane
CID 16687484
1,2-Bis[bis(pentafluorophenyl)phosphanyloxy]-1,2-diphenylethane
CID 73308404
CID 134978203
CID 134978203
(3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1lambda5-benzoxaphosphole
CID 139044249
4-Benzhydryloxy-3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-1,4-telluraborinine
CID 139187741
Tris(diphenylmethyl)phosphate
CID 10952115
Bis(2-diphenylphosphanylphenyl)methanol
CID 57527536
(3-Diphenylphosphanyloxy-1,3-diphenylpropoxy)-diphenylphosphane
CID 102501580
(1-Diphenylphosphoryloxy-2,2,2-trifluoroethyl)benzene
CID 2829310

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane?
The IUPAC name of [(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane (CID 100994751) is [(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane.
What is the SMILES notation for [(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane?
The canonical SMILES for [(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane is FC(F)(F)c1ccc(P(O[C@@H](c2ccccc2)[C@@H](OP(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane?
The InChIKey is XRHGTSOAJNIDLC-UWXQCODUSA-N. The full InChI is InChI=1S/C42H28F12O2P2/c43-39(44,45)29-11-19-33(20-12-29)57(34-21-13-30(14-22-34)40(46,47)48)55-37(27-7-3-1-4-8-27)38(28-9-5-2-6-10-28)56-58(35-23-15-31(16-24-35)41(49,50)51)36-25-17-32(18-26-36)42(52,53)54/h1-26,37-38H/t37-,38-/m0/s1.
What are the key properties of [(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane?
[(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane has a molecular weight of 854.61 g/mol, XLogP of 12.67, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-bis[4-(trifluoromethyl)phenyl]phosphanyloxy-1,2-diphenylethoxy]-bis[4-(trifluoromethyl)phenyl]phosphane is sourced from PubChem (CID 100994751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).