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

C50H27N5O — CID 153462342

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

2-carbazol-9-yl-3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile (PubChem CID 153462342) has the molecular formula C50H27N5O and a molecular weight of 713.80 g/mol. Its IUPAC name is 2-carbazol-9-yl-3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
• PubChem CID: 153462342
• Molecular Formula: C50H27N5O
• Molecular Weight: 713.80 g/mol
• Exact Mass: 713.22
• IUPAC Name: 2-carbazol-9-yl-3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4oc5ccccc5c4ccc32)c1
• InChI: InChI=1S/C50H27N5O/c1-52-31-26-30(29-51)49(55-42-19-9-4-14-35(42)36-15-5-10-20-43(36)55)46(27-31)54-44-24-22-32(53-40-17-7-2-12-33(40)34-13-3-8-18-41(34)53)28-39(44)48-45(54)25-23-38-37-16-6-11-21-47(37)56-50(38)48/h2-28H
• InChIKey: SXAGHCWIXPURAW-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 56.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.80
LogP ≤ 5	13.30
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 2-carbazol-9-yl-3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile?

The IUPAC name of 2-carbazol-9-yl-3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile (CID 153462342) is 2-carbazol-9-yl-3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile.

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

The canonical SMILES for 2-carbazol-9-yl-3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4oc5ccccc5c4ccc32)c1.

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

The InChIKey is SXAGHCWIXPURAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N5O/c1-52-31-26-30(29-51)49(55-42-19-9-4-14-35(42)36-15-5-10-20-43(36)55)46(27-31)54-44-24-22-32(53-40-17-7-2-12-33(40)34-13-3-8-18-41(34)53)28-39(44)48-45(54)25-23-38-37-16-6-11-21-47(37)56-50(38)48/h2-28H.

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

2-carbazol-9-yl-3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile has a molecular weight of 713.80 g/mol, XLogP of 13.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-3-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile is sourced from PubChem (CID 153462342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).