4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile

C80H44N6O2 — CID 153461832

About 4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile

4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile (PubChem CID 153461832) has the molecular formula C80H44N6O2 and a molecular weight of 1121.27 g/mol. Its IUPAC name is 4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
• PubChem CID: 153461832
• Molecular Formula: C80H44N6O2
• Molecular Weight: 1121.27 g/mol
• Exact Mass: 1120.35
• IUPAC Name: 4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(C#N)cc1-n1c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C80H44N6O2/c1-82-64-45-73(85-69-36-30-49(42-62(69)77-71(85)38-32-58-56-22-10-14-26-75(56)87-79(58)77)47-28-34-67-60(40-47)54-20-8-12-24-65(54)83(67)52-16-4-2-5-17-52)51(46-81)44-74(64)86-70-37-31-50(43-63(70)78-72(86)39-33-59-57-23-11-15-27-76(57)88-80(59)78)48-29-35-68-61(41-48)55-21-9-13-25-66(55)84(68)53-18-6-3-7-19-53/h2-45H
• InChIKey: UDEXBHRVFGUHIV-UHFFFAOYSA-N
• XLogP: 21.63
• TPSA: 74.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.27
LogP ≤ 5	21.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile?

The IUPAC name of 4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile (CID 153461832) is 4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile.

What is the SMILES notation for 4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile?

The canonical SMILES for 4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile is [C-]#[N+]c1cc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(C#N)cc1-n1c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2c2c3oc4ccccc4c3ccc21.

What is the InChIKey of 4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile?

The InChIKey is UDEXBHRVFGUHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H44N6O2/c1-82-64-45-73(85-69-36-30-49(42-62(69)77-71(85)38-32-58-56-22-10-14-26-75(56)87-79(58)77)47-28-34-67-60(40-47)54-20-8-12-24-65(54)83(67)52-16-4-2-5-17-52)51(46-81)44-74(64)86-70-37-31-50(43-63(70)78-72(86)39-33-59-57-23-11-15-27-76(57)88-80(59)78)48-29-35-68-61(41-48)55-21-9-13-25-66(55)84(68)53-18-6-3-7-19-53/h2-45H.

What are the key properties of 4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile?

4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile has a molecular weight of 1121.27 g/mol, XLogP of 21.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile is sourced from PubChem (CID 153461832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).