[diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid

C29H33NO — CID 159354633

IUPAC[diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid
SMILESCC(C)C1CCC(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.N=C=O
InChIInChI=1S/C28H32.CHNO/c1-22(2)23-18-20-27(21-19-23)28(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;2-1-3/h3-17,22-23,27H,18-21H2,1-2H3;2H
InChIKeyLHTQATLGTPEJPI-UHFFFAOYSA-N
MW411.59 g/mol
LogP7.38
Rot. Bonds5

About [diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid

[diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid (PubChem CID 159354633) has the molecular formula C29H33NO and a molecular weight of 411.59 g/mol. Its IUPAC name is [diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid.

Molecular Properties

Compound Name[diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid
PubChem CID159354633
Molecular FormulaC29H33NO
Molecular Weight411.59 g/mol
Exact Mass411.26
IUPAC Name[diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid
SMILESCC(C)C1CCC(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.N=C=O
InChIInChI=1S/C28H32.CHNO/c1-22(2)23-18-20-27(21-19-23)28(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;2-1-3/h3-17,22-23,27H,18-21H2,1-2H3;2H
InChIKeyLHTQATLGTPEJPI-UHFFFAOYSA-N
XLogP7.38
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 11241556
CID 11241556
4-tritylpiperidin-1-ium
CID 155644615
isocyanic acid;1-phenylethylbenzene
CID 172750897
1-[cyclohexyl-(4-methylphenyl)-phenylmethyl]-4-phenylbenzene
CID 143707750
1-[cyclohexyl-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 71260606
4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile
CID 162414777
ethyl 4-tritylpiperidine-1-carboxylate
CID 22911669
2-(2-hydroxy-2-phenylpropyl)-4-propan-2-ylcyclohexan-1-ol
CID 79423639
1-bromoethylbenzene;isocyanic acid
CID 154983763
methyl 2-cyclopropyl-2-phenylpropanoate
CID 131845988
1-methylsulfonyl-2-phenyl-5-propan-2-ylpiperidine
CID 169211755
methyl 3-cyclopropyl-3-hydroxy-2-methyl-3-phenylpropanoate
CID 62393481

Frequently Asked Questions

What is the IUPAC name of [diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid?
The IUPAC name of [diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid (CID 159354633) is [diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid.
What is the SMILES notation for [diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid?
The canonical SMILES for [diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid is CC(C)C1CCC(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.N=C=O.
What is the InChIKey of [diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid?
The InChIKey is LHTQATLGTPEJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32.CHNO/c1-22(2)23-18-20-27(21-19-23)28(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;2-1-3/h3-17,22-23,27H,18-21H2,1-2H3;2H.
What are the key properties of [diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid?
[diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid has a molecular weight of 411.59 g/mol, XLogP of 7.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid is sourced from PubChem (CID 159354633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).