5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile

C54H29N5O — CID 153462118

About 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile

5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile (PubChem CID 153462118) has the molecular formula C54H29N5O and a molecular weight of 763.86 g/mol. Its IUPAC name is 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile
• PubChem CID: 153462118
• Molecular Formula: C54H29N5O
• Molecular Weight: 763.86 g/mol
• Exact Mass: 763.24
• IUPAC Name: 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C54H29N5O/c1-56-42-30-49(33(31-55)28-50(42)59-45-20-10-6-17-40(45)53-48(59)27-24-39-38-16-7-11-21-51(38)60-54(39)53)58-46-26-23-34(29-41(46)52-35-13-3-2-12-32(35)22-25-47(52)58)57-43-18-8-4-14-36(43)37-15-5-9-19-44(37)57/h2-30H
• InChIKey: APLIKNDQUAHZJZ-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 56.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.86
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile?

The IUPAC name of 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile (CID 153462118) is 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile.

What is the SMILES notation for 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile?

The canonical SMILES for 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.

What is the InChIKey of 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile?

The InChIKey is APLIKNDQUAHZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H29N5O/c1-56-42-30-49(33(31-55)28-50(42)59-45-20-10-6-17-40(45)53-48(59)27-24-39-38-16-7-11-21-51(38)60-54(39)53)58-46-26-23-34(29-41(46)52-35-13-3-2-12-32(35)22-25-47(52)58)57-43-18-8-4-14-36(43)37-15-5-9-19-44(37)57/h2-30H.

What are the key properties of 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile?

5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile has a molecular weight of 763.86 g/mol, XLogP of 14.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153462118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).