4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole

C33H44N2 — CID 166657829

IUPAC4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole
SMILESCCC(CC)C1CC2N(C1)C1C=CC=CC1N2C1=C(C2=CCCC=C2)C=CCC1C1CC=CCC1
InChIInChI=1S/C33H44N2/c1-3-24(4-2)27-22-32-34(23-27)30-20-11-12-21-31(30)35(32)33-28(25-14-7-5-8-15-25)18-13-19-29(33)26-16-9-6-10-17-26/h5,7,9,11-13,16-17,19-21,24-25,27-28,30-32H,3-4,6,8,10,14-15,18,22-23H2,1-2H3
InChIKeyKAVAYCVIWQEXQS-UHFFFAOYSA-N
MW468.73 g/mol
LogP7.71
Rot. Bonds6

About 4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole

4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole (PubChem CID 166657829) has the molecular formula C33H44N2 and a molecular weight of 468.73 g/mol. Its IUPAC name is 4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole
PubChem CID166657829
Molecular FormulaC33H44N2
Molecular Weight468.73 g/mol
Exact Mass468.35
IUPAC Name4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole
SMILESCCC(CC)C1CC2N(C1)C1C=CC=CC1N2C1=C(C2=CCCC=C2)C=CCC1C1CC=CCC1
InChIInChI=1S/C33H44N2/c1-3-24(4-2)27-22-32-34(23-27)30-20-11-12-21-31(30)35(32)33-28(25-14-7-5-8-15-25)18-13-19-29(33)26-16-9-6-10-17-26/h5,7,9,11-13,16-17,19-21,24-25,27-28,30-32H,3-4,6,8,10,14-15,18,22-23H2,1-2H3
InChIKeyKAVAYCVIWQEXQS-UHFFFAOYSA-N
XLogP7.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 57.71
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 4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole?
The IUPAC name of 4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole (CID 166657829) is 4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole is CCC(CC)C1CC2N(C1)C1C=CC=CC1N2C1=C(C2=CCCC=C2)C=CCC1C1CC=CCC1.
What is the InChIKey of 4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole?
The InChIKey is KAVAYCVIWQEXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2/c1-3-24(4-2)27-22-32-34(23-27)30-20-11-12-21-31(30)35(32)33-28(25-14-7-5-8-15-25)18-13-19-29(33)26-16-9-6-10-17-26/h5,7,9,11-13,16-17,19-21,24-25,27-28,30-32H,3-4,6,8,10,14-15,18,22-23H2,1-2H3.
What are the key properties of 4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole?
4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole has a molecular weight of 468.73 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-pentan-3-yl-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 166657829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).