2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile

C44H24N4O — CID 140793922

About 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile

2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile (PubChem CID 140793922) has the molecular formula C44H24N4O and a molecular weight of 624.70 g/mol. Its IUPAC name is 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile.

Molecular Properties

• Compound Name: 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile
• PubChem CID: 140793922
• Molecular Formula: C44H24N4O
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.20
• IUPAC Name: 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile
• SMILES: [C-]#[N+]c1cc(-c2cccc(C#N)c2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)ccc1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C44H24N4O/c1-46-36-25-27(21-24-40(36)47-37-17-6-2-12-30(37)31-13-3-7-18-38(31)47)29-16-10-11-28(26-45)42(29)48-39-19-8-4-14-32(39)34-22-23-35-33-15-5-9-20-41(33)49-44(35)43(34)48/h2-25H
• InChIKey: LKBIMWFQSAMDAF-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 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile?

The IUPAC name of 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile (CID 140793922) is 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile.

What is the SMILES notation for 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile?

The canonical SMILES for 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile is [C-]#[N+]c1cc(-c2cccc(C#N)c2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)ccc1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile?

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

What are the key properties of 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile?

2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-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 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile is sourced from PubChem (CID 140793922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).