cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanyl-8-fluoronaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone

C44H62FN2OP — CID 102440374

About cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanyl-8-fluoronaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone

cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanyl-8-fluoronaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 102440374) has the molecular formula C44H62FN2OP and a molecular weight of 684.97 g/mol. Its IUPAC name is cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanyl-8-fluoronaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

• Compound Name: cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanyl-8-fluoronaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone
• PubChem CID: 102440374
• Molecular Formula: C44H62FN2OP
• Molecular Weight: 684.97 g/mol
• Exact Mass: 684.46
• IUPAC Name: cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanyl-8-fluoronaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone
• SMILES: O=C(C1CCCCC1)N1C(c2ccc3cccc(F)c3c2P(C2CCCCC2)C2CCCCC2)=N[C@@H](C2CCCCC2)[C@@H]1C1CCCCC1
• InChI: InChI=1S/C44H62FN2OP/c45-38-28-16-23-31-29-30-37(42(39(31)38)49(35-24-12-4-13-25-35)36-26-14-5-15-27-36)43-46-40(32-17-6-1-7-18-32)41(33-19-8-2-9-20-33)47(43)44(48)34-21-10-3-11-22-34/h16,23,28-30,32-36,40-41H,1-15,17-22,24-27H2/t40-,41-/m0/s1
• InChIKey: YHSXXKWIVIFNRJ-YATWDLPUSA-N
• XLogP: 11.82
• TPSA: 32.67 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.97
LogP ≤ 5	11.82
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 cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanyl-8-fluoronaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone?

The IUPAC name of cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanyl-8-fluoronaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone (CID 102440374) is cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanyl-8-fluoronaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone.

What is the SMILES notation for cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanyl-8-fluoronaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone?

The canonical SMILES for cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanyl-8-fluoronaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone is O=C(C1CCCCC1)N1C(c2ccc3cccc(F)c3c2P(C2CCCCC2)C2CCCCC2)=N[C@@H](C2CCCCC2)[C@@H]1C1CCCCC1.

What is the InChIKey of cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanyl-8-fluoronaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone?

The InChIKey is YHSXXKWIVIFNRJ-YATWDLPUSA-N. The full InChI is InChI=1S/C44H62FN2OP/c45-38-28-16-23-31-29-30-37(42(39(31)38)49(35-24-12-4-13-25-35)36-26-14-5-15-27-36)43-46-40(32-17-6-1-7-18-32)41(33-19-8-2-9-20-33)47(43)44(48)34-21-10-3-11-22-34/h16,23,28-30,32-36,40-41H,1-15,17-22,24-27H2/t40-,41-/m0/s1.

What are the key properties of cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanyl-8-fluoronaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone?

cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanyl-8-fluoronaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone has a molecular weight of 684.97 g/mol, XLogP of 11.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanyl-8-fluoronaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 102440374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).