2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyanobenzonitrile

C38H20N4O — CID 153461897

About 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyanobenzonitrile

2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyanobenzonitrile (PubChem CID 153461897) has the molecular formula C38H20N4O and a molecular weight of 548.61 g/mol. Its IUPAC name is 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyanobenzonitrile
• PubChem CID: 153461897
• Molecular Formula: C38H20N4O
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.16
• IUPAC Name: 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4oc5ccccc5c4ccc32)c1C#N
• InChI: InChI=1S/C38H20N4O/c1-40-30-12-8-15-33(29(30)22-39)42-34-19-17-23(41-31-13-5-2-9-24(31)25-10-3-6-14-32(25)41)21-28(34)37-35(42)20-18-27-26-11-4-7-16-36(26)43-38(27)37/h2-21H
• InChIKey: VRPLKTZYOHDHJC-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 51.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	10.20
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-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyanobenzonitrile?

The IUPAC name of 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyanobenzonitrile (CID 153461897) is 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyanobenzonitrile.

What is the SMILES notation for 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyanobenzonitrile?

The canonical SMILES for 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyanobenzonitrile is [C-]#[N+]c1cccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4oc5ccccc5c4ccc32)c1C#N.

What is the InChIKey of 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyanobenzonitrile?

The InChIKey is VRPLKTZYOHDHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N4O/c1-40-30-12-8-15-33(29(30)22-39)42-34-19-17-23(41-31-13-5-2-9-24(31)25-10-3-6-14-32(25)41)21-28(34)37-35(42)20-18-27-26-11-4-7-16-36(26)43-38(27)37/h2-21H.

What are the key properties of 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyanobenzonitrile?

2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyanobenzonitrile has a molecular weight of 548.61 g/mol, XLogP of 10.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyanobenzonitrile is sourced from PubChem (CID 153461897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).