1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole

C20H22N2 — CID 70856859

IUPAC1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole
SMILESCc1cccc2c1nc(C1C=CCCC1)n2C1=CC=CCC1
InChIInChI=1S/C20H22N2/c1-15-9-8-14-18-19(15)21-20(16-10-4-2-5-11-16)22(18)17-12-6-3-7-13-17/h3-4,6,8-10,12,14,16H,2,5,7,11,13H2,1H3
InChIKeyZWNCMFQRAHCMIX-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.36
Rot. Bonds2

About 1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole

1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole (PubChem CID 70856859) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole
PubChem CID70856859
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole
SMILESCc1cccc2c1nc(C1C=CCCC1)n2C1=CC=CCC1
InChIInChI=1S/C20H22N2/c1-15-9-8-14-18-19(15)21-20(16-10-4-2-5-11-16)22(18)17-12-6-3-7-13-17/h3-4,6,8-10,12,14,16H,2,5,7,11,13H2,1H3
InChIKeyZWNCMFQRAHCMIX-UHFFFAOYSA-N
XLogP5.36
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole (CID 70856859) is 1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole is Cc1cccc2c1nc(C1C=CCCC1)n2C1=CC=CCC1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole?
The InChIKey is ZWNCMFQRAHCMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2/c1-15-9-8-14-18-19(15)21-20(16-10-4-2-5-11-16)22(18)17-12-6-3-7-13-17/h3-4,6,8-10,12,14,16H,2,5,7,11,13H2,1H3.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole?
1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole has a molecular weight of 290.41 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-2-cyclohex-2-en-1-yl-4-methylbenzimidazole is sourced from PubChem (CID 70856859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).