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

C50H27N5O — CID 153462582

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

5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)-3-isocyanobenzonitrile (PubChem CID 153462582) has the molecular formula C50H27N5O and a molecular weight of 713.80 g/mol. Its IUPAC name is 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)-3-isocyanobenzonitrile
• PubChem CID: 153462582
• Molecular Formula: C50H27N5O
• Molecular Weight: 713.80 g/mol
• Exact Mass: 713.22
• IUPAC Name: 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc(C#N)c1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
• InChI: InChI=1S/C50H27N5O/c1-52-40-28-32(54-44-20-10-5-16-38(44)48-46(54)25-23-37-36-15-6-11-21-47(36)56-50(37)48)26-30(29-51)49(40)55-43-19-9-4-14-35(43)39-27-31(22-24-45(39)55)53-41-17-7-2-12-33(41)34-13-3-8-18-42(34)53/h2-28H
• InChIKey: WHKJJWALFAMQHX-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 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)-3-isocyanobenzonitrile?

The IUPAC name of 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)-3-isocyanobenzonitrile (CID 153462582) is 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)-3-isocyanobenzonitrile.

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

The canonical SMILES for 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)-3-isocyanobenzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc(C#N)c1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.

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

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

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

5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)-3-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 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)-3-isocyanobenzonitrile is sourced from PubChem (CID 153462582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).