[(4S,5S)-2-(2-dicyclohexylphosphanylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C41H42F3N2OP — CID 101460255

About [(4S,5S)-2-(2-dicyclohexylphosphanylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[(4S,5S)-2-(2-dicyclohexylphosphanylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 101460255) has the molecular formula C41H42F3N2OP and a molecular weight of 666.77 g/mol. Its IUPAC name is [(4S,5S)-2-(2-dicyclohexylphosphanylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(4S,5S)-2-(2-dicyclohexylphosphanylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 101460255
• Molecular Formula: C41H42F3N2OP
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.30
• IUPAC Name: [(4S,5S)-2-(2-dicyclohexylphosphanylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: O=C(c1ccc(C(F)(F)F)cc1)N1C(c2ccccc2P(C2CCCCC2)C2CCCCC2)=N[C@@H](c2ccccc2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C41H42F3N2OP/c42-41(43,44)32-27-25-31(26-28-32)40(47)46-38(30-17-7-2-8-18-30)37(29-15-5-1-6-16-29)45-39(46)35-23-13-14-24-36(35)48(33-19-9-3-10-20-33)34-21-11-4-12-22-34/h1-2,5-8,13-18,23-28,33-34,37-38H,3-4,9-12,19-22H2/t37-,38-/m0/s1
• InChIKey: JDABJTSYLMXZAZ-UWXQCODUSA-N
• XLogP: 10.86
• TPSA: 32.67 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	10.86
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 [(4S,5S)-2-(2-dicyclohexylphosphanylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(4S,5S)-2-(2-dicyclohexylphosphanylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 101460255) is [(4S,5S)-2-(2-dicyclohexylphosphanylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [(4S,5S)-2-(2-dicyclohexylphosphanylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [(4S,5S)-2-(2-dicyclohexylphosphanylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1C(c2ccccc2P(C2CCCCC2)C2CCCCC2)=N[C@@H](c2ccccc2)[C@@H]1c1ccccc1.

What is the InChIKey of [(4S,5S)-2-(2-dicyclohexylphosphanylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

The InChIKey is JDABJTSYLMXZAZ-UWXQCODUSA-N. The full InChI is InChI=1S/C41H42F3N2OP/c42-41(43,44)32-27-25-31(26-28-32)40(47)46-38(30-17-7-2-8-18-30)37(29-15-5-1-6-16-29)45-39(46)35-23-13-14-24-36(35)48(33-19-9-3-10-20-33)34-21-11-4-12-22-34/h1-2,5-8,13-18,23-28,33-34,37-38H,3-4,9-12,19-22H2/t37-,38-/m0/s1.

What are the key properties of [(4S,5S)-2-(2-dicyclohexylphosphanylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

[(4S,5S)-2-(2-dicyclohexylphosphanylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 666.77 g/mol, XLogP of 10.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S)-2-(2-dicyclohexylphosphanylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 101460255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).