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

C44H63N2OP — CID 134948334

IUPACcyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanylnaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(C1CCCCC1)N1C(c2ccc3ccccc3c2P(C2CCCCC2)C2CCCCC2)=N[C@@H](C2CCCCC2)[C@@H]1C1CCCCC1
InChIInChI=1S/C44H63N2OP/c47-44(35-23-10-3-11-24-35)46-41(34-21-8-2-9-22-34)40(33-19-6-1-7-20-33)45-43(46)39-31-30-32-18-16-17-29-38(32)42(39)48(36-25-12-4-13-26-36)37-27-14-5-15-28-37/h16-18,29-31,33-37,40-41H,1-15,19-28H2/t40-,41-/m0/s1
InChIKeyPCIRFURSWHAOJW-YATWDLPUSA-N
MW666.98 g/mol
LogP11.68
Rot. Bonds7

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

cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanylnaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 134948334) has the molecular formula C44H63N2OP and a molecular weight of 666.98 g/mol. Its IUPAC name is cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanylnaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanylnaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone
PubChem CID134948334
Molecular FormulaC44H63N2OP
Molecular Weight666.98 g/mol
Exact Mass666.47
IUPAC Namecyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanylnaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(C1CCCCC1)N1C(c2ccc3ccccc3c2P(C2CCCCC2)C2CCCCC2)=N[C@@H](C2CCCCC2)[C@@H]1C1CCCCC1
InChIInChI=1S/C44H63N2OP/c47-44(35-23-10-3-11-24-35)46-41(34-21-8-2-9-22-34)40(33-19-6-1-7-20-33)45-43(46)39-31-30-32-18-16-17-29-38(32)42(39)48(36-25-12-4-13-26-36)37-27-14-5-15-28-37/h16-18,29-31,33-37,40-41H,1-15,19-28H2/t40-,41-/m0/s1
InChIKeyPCIRFURSWHAOJW-YATWDLPUSA-N
XLogP11.68
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.98
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanylnaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanylnaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone (CID 134948334) is cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanylnaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanylnaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanylnaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone is O=C(C1CCCCC1)N1C(c2ccc3ccccc3c2P(C2CCCCC2)C2CCCCC2)=N[C@@H](C2CCCCC2)[C@@H]1C1CCCCC1.
What is the InChIKey of cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanylnaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is PCIRFURSWHAOJW-YATWDLPUSA-N. The full InChI is InChI=1S/C44H63N2OP/c47-44(35-23-10-3-11-24-35)46-41(34-21-8-2-9-22-34)40(33-19-6-1-7-20-33)45-43(46)39-31-30-32-18-16-17-29-38(32)42(39)48(36-25-12-4-13-26-36)37-27-14-5-15-28-37/h16-18,29-31,33-37,40-41H,1-15,19-28H2/t40-,41-/m0/s1.
What are the key properties of cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanylnaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone?
cyclohexyl-[(4S,5S)-4,5-dicyclohexyl-2-(1-dicyclohexylphosphanylnaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone has a molecular weight of 666.98 g/mol, XLogP of 11.68, 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-dicyclohexylphosphanylnaphthalen-2-yl)-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 134948334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).