[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

C47H40F12O2P2 — CID 71310311

About [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

[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 (PubChem CID 71310311) has the molecular formula C47H40F12O2P2 and a molecular weight of 926.76 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 71310311
• Molecular Formula: C47H40F12O2P2
• Molecular Weight: 926.76 g/mol
• Exact Mass: 926.23
• IUPAC Name: [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
• SMILES: COc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2ccccc2C2=CC=CC2[C@@H](C)P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C
• InChI: InChI=1S/C47H40F12O2P2/c1-25-15-34(16-26(2)42(25)60-6)63(35-17-27(3)43(61-7)28(4)18-35)41-14-9-8-11-40(41)39-13-10-12-38(39)29(5)62(36-21-30(44(48,49)50)19-31(22-36)45(51,52)53)37-23-32(46(54,55)56)20-33(24-37)47(57,58)59/h8-24,29,38H,1-7H3/t29-,38?/m1/s1
• InChIKey: QXDMEWMKBYRXPE-FXBXRDAASA-N
• XLogP: 12.86
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.76
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is COc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2ccccc2C2=CC=CC2[C@@H](C)P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.

What is the InChIKey of [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?

The InChIKey is QXDMEWMKBYRXPE-FXBXRDAASA-N. The full InChI is InChI=1S/C47H40F12O2P2/c1-25-15-34(16-26(2)42(25)60-6)63(35-17-27(3)43(61-7)28(4)18-35)41-14-9-8-11-40(41)39-13-10-12-38(39)29(5)62(36-21-30(44(48,49)50)19-31(22-36)45(51,52)53)37-23-32(46(54,55)56)20-33(24-37)47(57,58)59/h8-24,29,38H,1-7H3/t29-,38?/m1/s1.

What are the key properties of [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?

[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 has a molecular weight of 926.76 g/mol, XLogP of 12.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 71310311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).