3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile

C68H40N6O2 — CID 153462391

About 3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile

3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile (PubChem CID 153462391) has the molecular formula C68H40N6O2 and a molecular weight of 973.11 g/mol. Its IUPAC name is 3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
• PubChem CID: 153462391
• Molecular Formula: C68H40N6O2
• Molecular Weight: 973.11 g/mol
• Exact Mass: 972.32
• IUPAC Name: 3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(C#N)c1-n1c2ccc(N(c3ccccc3)c3ccccc3)cc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C68H40N6O2/c1-70-56-34-39-59(73-57-35-30-47(71(43-18-6-2-7-19-43)44-20-8-3-9-21-44)40-53(57)64-60(73)37-32-51-49-26-14-16-28-62(49)75-67(51)64)55(42-69)66(56)74-58-36-31-48(72(45-22-10-4-11-23-45)46-24-12-5-13-25-46)41-54(58)65-61(74)38-33-52-50-27-15-17-29-63(50)76-68(52)65/h2-41H
• InChIKey: NHHSLBBXPQRLIU-UHFFFAOYSA-N
• XLogP: 19.04
• TPSA: 70.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.11
LogP ≤ 5	19.04
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 3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile?

The IUPAC name of 3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile (CID 153462391) is 3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile.

What is the SMILES notation for 3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile?

The canonical SMILES for 3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile is [C-]#[N+]c1ccc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(C#N)c1-n1c2ccc(N(c3ccccc3)c3ccccc3)cc2c2c3oc4ccccc4c3ccc21.

What is the InChIKey of 3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile?

The InChIKey is NHHSLBBXPQRLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40N6O2/c1-70-56-34-39-59(73-57-35-30-47(71(43-18-6-2-7-19-43)44-20-8-3-9-21-44)40-53(57)64-60(73)37-32-51-49-26-14-16-28-62(49)75-67(51)64)55(42-69)66(56)74-58-36-31-48(72(45-22-10-4-11-23-45)46-24-12-5-13-25-46)41-54(58)65-61(74)38-33-52-50-27-15-17-29-63(50)76-68(52)65/h2-41H.

What are the key properties of 3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile?

3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile has a molecular weight of 973.11 g/mol, XLogP of 19.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-2,6-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile is sourced from PubChem (CID 153462391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).