bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane

C35H40F12P2 — CID 89432891

IUPACbis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane
SMILESC[C@@H](C1CCCC1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C35H40F12P2/c1-21(48(26-9-4-2-5-10-26)27-11-6-3-7-12-27)30-13-8-14-31(30)49(28-17-22(32(36,37)38)15-23(18-28)33(39,40)41)29-19-24(34(42,43)44)16-25(20-29)35(45,46)47/h15-21,26-27,30-31H,2-14H2,1H3/t21-,30?,31?/m0/s1
InChIKeyBLYORWLXGDDPCI-NGYSPOFPSA-N
MW750.63 g/mol
LogP12.90
Rot. Bonds7

About bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane

bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane (PubChem CID 89432891) has the molecular formula C35H40F12P2 and a molecular weight of 750.63 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane.

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane
PubChem CID89432891
Molecular FormulaC35H40F12P2
Molecular Weight750.63 g/mol
Exact Mass750.24
IUPAC Namebis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane
SMILESC[C@@H](C1CCCC1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C35H40F12P2/c1-21(48(26-9-4-2-5-10-26)27-11-6-3-7-12-27)30-13-8-14-31(30)49(28-17-22(32(36,37)38)15-23(18-28)33(39,40)41)29-19-24(34(42,43)44)16-25(20-29)35(45,46)47/h15-21,26-27,30-31H,2-14H2,1H3/t21-,30?,31?/m0/s1
InChIKeyBLYORWLXGDDPCI-NGYSPOFPSA-N
XLogP12.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.63
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane?
The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane (CID 89432891) is bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane.
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane is C[C@@H](C1CCCC1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)P(C1CCCCC1)C1CCCCC1.
What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane?
The InChIKey is BLYORWLXGDDPCI-NGYSPOFPSA-N. The full InChI is InChI=1S/C35H40F12P2/c1-21(48(26-9-4-2-5-10-26)27-11-6-3-7-12-27)30-13-8-14-31(30)49(28-17-22(32(36,37)38)15-23(18-28)33(39,40)41)29-19-24(34(42,43)44)16-25(20-29)35(45,46)47/h15-21,26-27,30-31H,2-14H2,1H3/t21-,30?,31?/m0/s1.
What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane?
bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane has a molecular weight of 750.63 g/mol, XLogP of 12.90, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane is sourced from PubChem (CID 89432891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).