4-[9-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile

C40H24N6 — CID 140870915

About 4-[9-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile

4-[9-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 140870915) has the molecular formula C40H24N6 and a molecular weight of 588.67 g/mol. Its IUPAC name is 4-[9-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[9-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile
• PubChem CID: 140870915
• Molecular Formula: C40H24N6
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.21
• IUPAC Name: 4-[9-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3C2Nc3ccccc3-c3nc4ccccc4n32)cc1
• InChI: InChI=1S/C40H24N6/c1-42-30-18-14-27(15-19-30)29-17-21-37-33(23-29)32-22-28(26-12-10-25(24-41)11-13-26)16-20-36(32)45(37)40-44-34-7-3-2-6-31(34)39-43-35-8-4-5-9-38(35)46(39)40/h2-23,40,44H
• InChIKey: KORUXBVADVYJGP-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 62.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[9-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile?

The IUPAC name of 4-[9-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile (CID 140870915) is 4-[9-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile.

What is the SMILES notation for 4-[9-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile?

The canonical SMILES for 4-[9-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3C2Nc3ccccc3-c3nc4ccccc4n32)cc1.

What is the InChIKey of 4-[9-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile?

The InChIKey is KORUXBVADVYJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6/c1-42-30-18-14-27(15-19-30)29-17-21-37-33(23-29)32-22-28(26-12-10-25(24-41)11-13-26)16-20-36(32)45(37)40-44-34-7-3-2-6-31(34)39-43-35-8-4-5-9-38(35)46(39)40/h2-23,40,44H.

What are the key properties of 4-[9-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile?

4-[9-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 588.67 g/mol, XLogP of 10.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 140870915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).