9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile

C44H24N4O — CID 140823103

About 9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile

9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 140823103) has the molecular formula C44H24N4O and a molecular weight of 624.70 g/mol. Its IUPAC name is 9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 140823103
• Molecular Formula: C44H24N4O
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.20
• IUPAC Name: 9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2oc3cc4c5ccccc5n(-c5ccccc5-c5ccccc5-n5c6ccccc6c6cc(C#N)ccc65)c4cc3c2c1
• InChI: InChI=1S/C44H24N4O/c1-46-28-19-21-43-35(23-28)36-24-42-34(25-44(36)49-43)32-13-5-9-17-40(32)48(42)38-15-7-3-11-30(38)29-10-2-6-14-37(29)47-39-16-8-4-12-31(39)33-22-27(26-45)18-20-41(33)47/h2-25H
• InChIKey: SXVUOQVVPRLBKO-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 9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 140823103) is 9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2oc3cc4c5ccccc5n(-c5ccccc5-c5ccccc5-n5c6ccccc6c6cc(C#N)ccc65)c4cc3c2c1.

What is the InChIKey of 9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile?

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

What are the key properties of 9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile?

9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile 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 9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 140823103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).