5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile

C42H22N4O — CID 153461922

About 5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile

5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile (PubChem CID 153461922) has the molecular formula C42H22N4O and a molecular weight of 598.67 g/mol. Its IUPAC name is 5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile
• PubChem CID: 153461922
• Molecular Formula: C42H22N4O
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.18
• IUPAC Name: 5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3ccc21
• InChI: InChI=1S/C42H22N4O/c1-44-33-23-37(46-34-15-7-4-12-28(34)31-22-41-32(21-38(31)46)29-13-6-9-17-40(29)47-41)26(24-43)20-39(33)45-35-16-8-5-14-30(35)42-27-11-3-2-10-25(27)18-19-36(42)45/h2-23H
• InChIKey: JHKAWYLPKHLXGZ-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 51.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	11.36
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 5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile?

The IUPAC name of 5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile (CID 153461922) is 5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile.

What is the SMILES notation for 5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile?

The canonical SMILES for 5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3ccc21.

What is the InChIKey of 5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile?

The InChIKey is JHKAWYLPKHLXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N4O/c1-44-33-23-37(46-34-15-7-4-12-28(34)31-22-41-32(21-38(31)46)29-13-6-9-17-40(29)47-41)26(24-43)20-39(33)45-35-16-8-5-14-30(35)42-27-11-3-2-10-25(27)18-19-36(42)45/h2-23H.

What are the key properties of 5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile?

5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile has a molecular weight of 598.67 g/mol, XLogP of 11.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153461922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).