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

C38H22N4O — CID 121307110

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

6-([1]benzofuro[3,2-c]carbazol-5-yl)-3-carbazol-9-yl-2-methanimidoylbenzonitrile (PubChem CID 121307110) has the molecular formula C38H22N4O and a molecular weight of 550.62 g/mol. Its IUPAC name is 6-([1]benzofuro[3,2-c]carbazol-5-yl)-3-carbazol-9-yl-2-methanimidoylbenzonitrile.

Molecular Properties

• Compound Name: 6-([1]benzofuro[3,2-c]carbazol-5-yl)-3-carbazol-9-yl-2-methanimidoylbenzonitrile
• PubChem CID: 121307110
• Molecular Formula: C38H22N4O
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.18
• IUPAC Name: 6-([1]benzofuro[3,2-c]carbazol-5-yl)-3-carbazol-9-yl-2-methanimidoylbenzonitrile
• SMILES: [H]/N=C/c1c(-n2c3ccccc3c3ccccc32)ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1C#N
• InChI: InChI=1S/C38H22N4O/c39-21-28-29(22-40)34(20-19-33(28)41-30-13-5-1-9-23(30)24-10-2-6-14-31(24)41)42-32-15-7-3-12-27(32)37-35(42)18-17-26-25-11-4-8-16-36(25)43-38(26)37/h1-21,39H/b39-21+
• InChIKey: WITGNRMRUOHTGL-LALXJTNGSA-N
• XLogP: 9.65
• TPSA: 70.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-([1]benzofuro[3,2-c]carbazol-5-yl)-3-carbazol-9-yl-2-methanimidoylbenzonitrile (CID 121307110) is 6-([1]benzofuro[3,2-c]carbazol-5-yl)-3-carbazol-9-yl-2-methanimidoylbenzonitrile.

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

The canonical SMILES for 6-([1]benzofuro[3,2-c]carbazol-5-yl)-3-carbazol-9-yl-2-methanimidoylbenzonitrile is [H]/N=C/c1c(-n2c3ccccc3c3ccccc32)ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1C#N.

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

The InChIKey is WITGNRMRUOHTGL-LALXJTNGSA-N. The full InChI is InChI=1S/C38H22N4O/c39-21-28-29(22-40)34(20-19-33(28)41-30-13-5-1-9-23(30)24-10-2-6-14-31(24)41)42-32-15-7-3-12-27(32)37-35(42)18-17-26-25-11-4-8-16-36(25)43-38(26)37/h1-21,39H/b39-21+.

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

6-([1]benzofuro[3,2-c]carbazol-5-yl)-3-carbazol-9-yl-2-methanimidoylbenzonitrile has a molecular weight of 550.62 g/mol, XLogP of 9.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-([1]benzofuro[3,2-c]carbazol-5-yl)-3-carbazol-9-yl-2-methanimidoylbenzonitrile is sourced from PubChem (CID 121307110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).