4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile

C28H39N — CID 23180752

IUPAC4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCC(C2(CC)C=CC(c3ccccc3)C=C2)CC1
InChIInChI=1S/C28H39N/c1-3-5-6-7-11-18-27(23-29)19-16-26(17-20-27)28(4-2)21-14-25(15-22-28)24-12-9-8-10-13-24/h8-10,12-15,21-22,25-26H,3-7,11,16-20H2,1-2H3
InChIKeyQDWDUTAODXVEES-UHFFFAOYSA-N
MW389.63 g/mol
LogP8.35
Rot. Bonds9

About 4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile

4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile (PubChem CID 23180752) has the molecular formula C28H39N and a molecular weight of 389.63 g/mol. Its IUPAC name is 4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile
PubChem CID23180752
Molecular FormulaC28H39N
Molecular Weight389.63 g/mol
Exact Mass389.31
IUPAC Name4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCC(C2(CC)C=CC(c3ccccc3)C=C2)CC1
InChIInChI=1S/C28H39N/c1-3-5-6-7-11-18-27(23-29)19-16-26(17-20-27)28(4-2)21-14-25(15-22-28)24-12-9-8-10-13-24/h8-10,12-15,21-22,25-26H,3-7,11,16-20H2,1-2H3
InChIKeyQDWDUTAODXVEES-UHFFFAOYSA-N
XLogP8.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.63
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile?
The IUPAC name of 4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile (CID 23180752) is 4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile is CCCCCCCC1(C#N)CCC(C2(CC)C=CC(c3ccccc3)C=C2)CC1.
What is the InChIKey of 4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile?
The InChIKey is QDWDUTAODXVEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N/c1-3-5-6-7-11-18-27(23-29)19-16-26(17-20-27)28(4-2)21-14-25(15-22-28)24-12-9-8-10-13-24/h8-10,12-15,21-22,25-26H,3-7,11,16-20H2,1-2H3.
What are the key properties of 4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile?
4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile has a molecular weight of 389.63 g/mol, XLogP of 8.35, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile is sourced from PubChem (CID 23180752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).