[(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane

C39H32F12P2 — CID 88976943

IUPAC[(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)C2=C(P(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=CC2)c1
InChIInChI=1S/C39H32F12P2/c1-21-9-22(2)12-30(11-21)52(31-13-23(3)10-24(4)14-31)25(5)34-7-6-8-35(34)53(32-17-26(36(40,41)42)15-27(18-32)37(43,44)45)33-19-28(38(46,47)48)16-29(20-33)39(49,50)51/h6,8-20,25H,7H2,1-5H3/t25-/m1/s1
InChIKeyZFAAVIQRHVOWQB-RUZDIDTESA-N
MW790.61 g/mol
LogP12.16
Rot. Bonds7

About [(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane

[(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane (PubChem CID 88976943) has the molecular formula C39H32F12P2 and a molecular weight of 790.61 g/mol. Its IUPAC name is [(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane.

Molecular Properties

Compound Name[(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane
PubChem CID88976943
Molecular FormulaC39H32F12P2
Molecular Weight790.61 g/mol
Exact Mass790.18
IUPAC Name[(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)C2=C(P(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=CC2)c1
InChIInChI=1S/C39H32F12P2/c1-21-9-22(2)12-30(11-21)52(31-13-23(3)10-24(4)14-31)25(5)34-7-6-8-35(34)53(32-17-26(36(40,41)42)15-27(18-32)37(43,44)45)33-19-28(38(46,47)48)16-29(20-33)39(49,50)51/h6,8-20,25H,7H2,1-5H3/t25-/m1/s1
InChIKeyZFAAVIQRHVOWQB-RUZDIDTESA-N
XLogP12.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.61
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopenta-1,4-dien-1-yl]-bis(2-propan-2-yloxyphenyl)phosphane
CID 70795829
bis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane
CID 102592271
ditert-butyl-[1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphane
CID 85432950
[3-methyl-5-(trifluoromethyl)phenyl]-diphenylphosphane
CID 19764736
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
[(1S)-1-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-1,3-dien-1-yl]ethyl]-diphenylphosphane
CID 101070950
dicyclohexyl-[2-[(1R)-1-diphenylphosphanylethyl]cyclopenta-1,4-dien-1-yl]phosphane
CID 70795771
CID 134992494
CID 134992494
cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron
CID 162302609
1-[difluoro(iodo)methyl]-3-methyl-5-(trifluoromethyl)benzene
CID 131977806
Walphos SL-W005-1
CID 146159008
[(1S)-1-[2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenten-1-yl]ethyl]-bis[4-(trifluoromethyl)phenyl]phosphane;carbanide;cyclopentane;iron(2+)
CID 155882722

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane?
The IUPAC name of [(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane (CID 88976943) is [(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane.
What is the SMILES notation for [(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane?
The canonical SMILES for [(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane is Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@H](C)C2=C(P(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=CC2)c1.
What is the InChIKey of [(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane?
The InChIKey is ZFAAVIQRHVOWQB-RUZDIDTESA-N. The full InChI is InChI=1S/C39H32F12P2/c1-21-9-22(2)12-30(11-21)52(31-13-23(3)10-24(4)14-31)25(5)34-7-6-8-35(34)53(32-17-26(36(40,41)42)15-27(18-32)37(43,44)45)33-19-28(38(46,47)48)16-29(20-33)39(49,50)51/h6,8-20,25H,7H2,1-5H3/t25-/m1/s1.
What are the key properties of [(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane?
[(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane has a molecular weight of 790.61 g/mol, XLogP of 12.16, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylcyclopenta-1,3-dien-1-yl]ethyl]-bis(3,5-dimethylphenyl)phosphane is sourced from PubChem (CID 88976943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).