(S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine

C46H31F24NO2P2 — CID 166984282

IUPAC(S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine
SMILESCOc1c(C(F)(F)F)cc(P(c2cc(C(F)(F)F)c(OC)c(C(F)(F)F)c2)c2ccccc2C2CCCC2[C@@H](N)P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C46H31F24NO2P2/c1-72-36-31(43(59,60)61)16-26(17-32(36)44(62,63)64)74(27-18-33(45(65,66)67)37(73-2)34(19-27)46(68,69)70)35-9-4-3-6-29(35)28-7-5-8-30(28)38(71)75(24-12-20(39(47,48)49)10-21(13-24)40(50,51)52)25-14-22(41(53,54)55)11-23(15-25)42(56,57)58/h3-4,6,9-19,28,30,38H,5,7-8,71H2,1-2H3/t28?,30?,38-/m0/s1
InChIKeyXYZHMECUHVIPNY-NMWZIIKHSA-N
MW1147.66 g/mol
LogP14.91
Rot. Bonds10

About (S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine

(S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine (PubChem CID 166984282) has the molecular formula C46H31F24NO2P2 and a molecular weight of 1147.66 g/mol. Its IUPAC name is (S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine.

Molecular Properties

Compound Name(S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine
PubChem CID166984282
Molecular FormulaC46H31F24NO2P2
Molecular Weight1147.66 g/mol
Exact Mass1147.14
IUPAC Name(S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine
SMILESCOc1c(C(F)(F)F)cc(P(c2cc(C(F)(F)F)c(OC)c(C(F)(F)F)c2)c2ccccc2C2CCCC2[C@@H](N)P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C46H31F24NO2P2/c1-72-36-31(43(59,60)61)16-26(17-32(36)44(62,63)64)74(27-18-33(45(65,66)67)37(73-2)34(19-27)46(68,69)70)35-9-4-3-6-29(35)28-7-5-8-30(28)38(71)75(24-12-20(39(47,48)49)10-21(13-24)40(50,51)52)25-14-22(41(53,54)55)11-23(15-25)42(56,57)58/h3-4,6,9-19,28,30,38H,5,7-8,71H2,1-2H3/t28?,30?,38-/m0/s1
InChIKeyXYZHMECUHVIPNY-NMWZIIKHSA-N
XLogP14.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.66
LogP ≤ 514.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron
CID 155886280
cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron
CID 162302609
[2-[5-[(1R)-1-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylethyl]cyclopenta-1,3-dien-1-yl]phenyl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane
CID 71310311
bis[3,5-bis(trifluoromethyl)phenyl]-[[2-(2-dicyclohexylphosphanylphenyl)cyclopentyl]methyl]phosphane
CID 90921653
cyclopentane;dicyclohexyl-[2-[2-[1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;[4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]-diphenylphosphane;iron
CID 162300087
[2-[(1S,2R)-2-diphenylphosphanylcyclopentyl]phenyl]-diphenylphosphane
CID 101125838
carbanide;cyclopentane;dicyclohexyl-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;iron(2+)
CID 155819532
ditert-butyl-[[2-(2-diphenylphosphanylphenyl)cyclopentyl]methyl]phosphane
CID 137471998
2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline
CID 139606339
[2-[2-[(1R)-1-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphanylethyl]cyclopentyl]phenyl]-dicyclohexylphosphane;(1R,2R)-2-tert-butyl-1-[(1R,2R)-2-tert-butyl-1,3-dihydroisophosphindol-1-yl]-1,3-dihydroisophosphindole;cyclopentane;[4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]-diphenylphosphane;(17-diphenylphosphanyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl)-diphenylphosphane;iron
CID 162274489
trans-(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentan-1-amine
CID 94603915
[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane
CID 98462259

Frequently Asked Questions

What is the IUPAC name of (S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine?
The IUPAC name of (S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine (CID 166984282) is (S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine.
What is the SMILES notation for (S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine?
The canonical SMILES for (S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine is COc1c(C(F)(F)F)cc(P(c2cc(C(F)(F)F)c(OC)c(C(F)(F)F)c2)c2ccccc2C2CCCC2[C@@H](N)P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of (S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine?
The InChIKey is XYZHMECUHVIPNY-NMWZIIKHSA-N. The full InChI is InChI=1S/C46H31F24NO2P2/c1-72-36-31(43(59,60)61)16-26(17-32(36)44(62,63)64)74(27-18-33(45(65,66)67)37(73-2)34(19-27)46(68,69)70)35-9-4-3-6-29(35)28-7-5-8-30(28)38(71)75(24-12-20(39(47,48)49)10-21(13-24)40(50,51)52)25-14-22(41(53,54)55)11-23(15-25)42(56,57)58/h3-4,6,9-19,28,30,38H,5,7-8,71H2,1-2H3/t28?,30?,38-/m0/s1.
What are the key properties of (S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine?
(S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine has a molecular weight of 1147.66 g/mol, XLogP of 14.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine is sourced from PubChem (CID 166984282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).