3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile

C44H24N4O — CID 140794303

About 3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile

3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile (PubChem CID 140794303) has the molecular formula C44H24N4O and a molecular weight of 624.70 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile.

Molecular Properties

• Compound Name: 3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile
• PubChem CID: 140794303
• Molecular Formula: C44H24N4O
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.20
• IUPAC Name: 3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc(C#N)cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c2)cc1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C44H24N4O/c1-46-37-19-18-28(23-42(37)48-39-15-7-2-10-31(39)32-11-3-8-16-40(32)48)29-20-27(26-45)21-30(22-29)47-38-14-6-4-12-33(38)35-25-44-36(24-41(35)47)34-13-5-9-17-43(34)49-44/h2-25H
• InChIKey: OELQHEBQKLUVJG-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 51.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile?

The IUPAC name of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile (CID 140794303) is 3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile.

What is the SMILES notation for 3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile?

The canonical SMILES for 3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile is [C-]#[N+]c1ccc(-c2cc(C#N)cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c2)cc1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile?

The InChIKey is OELQHEBQKLUVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4O/c1-46-37-19-18-28(23-42(37)48-39-15-7-2-10-31(39)32-11-3-8-16-40(32)48)29-20-27(26-45)21-30(22-29)47-38-14-6-4-12-33(38)35-25-44-36(24-41(35)47)34-13-5-9-17-43(34)49-44/h2-25H.

What are the key properties of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile?

3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile has a molecular weight of 624.70 g/mol, XLogP of 11.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile is sourced from PubChem (CID 140794303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).