2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile

C32H30N4O2 — CID 74058779

About 2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile

2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile (PubChem CID 74058779) has the molecular formula C32H30N4O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile
• PubChem CID: 74058779
• Molecular Formula: C32H30N4O2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.24
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile
• SMILES: CC1(C)CC(c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)=CC(=C(C#N)c2nc3ccccc3[nH]2)C1
• InChI: InChI=1S/C32H30N4O2/c1-32(2)16-21(14-22(17-32)25(18-33)30-34-26-9-3-4-10-27(26)35-30)24-15-20-13-19-7-5-11-36-12-6-8-23(28(19)36)29(20)38-31(24)37/h3-4,9-10,13-15H,5-8,11-12,16-17H2,1-2H3,(H,34,35)
• InChIKey: NCIIXJXLWGFAJZ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 85.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile (CID 74058779) is 2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile is CC1(C)CC(c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)=CC(=C(C#N)c2nc3ccccc3[nH]2)C1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile?

The InChIKey is NCIIXJXLWGFAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2/c1-32(2)16-21(14-22(17-32)25(18-33)30-34-26-9-3-4-10-27(26)35-30)24-15-20-13-19-7-5-11-36-12-6-8-23(28(19)36)29(20)38-31(24)37/h3-4,9-10,13-15H,5-8,11-12,16-17H2,1-2H3,(H,34,35).

What are the key properties of 2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile?

2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile has a molecular weight of 502.62 g/mol, XLogP of 6.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile is sourced from PubChem (CID 74058779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).