3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

C65H35N7O2 — CID 170664740

About 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 170664740) has the molecular formula C65H35N7O2 and a molecular weight of 946.04 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 170664740
• Molecular Formula: C65H35N7O2
• Molecular Weight: 946.04 g/mol
• Exact Mass: 945.29
• IUPAC Name: 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccc(C#N)cc3-n3c4ccccc4c4c5oc6ccccc6c5ccc43)n2)c1
• InChI: InChI=1S/C65H35N7O2/c1-67-50-22-10-5-17-41(50)40-28-32-53(71-51-23-11-6-20-46(51)59-54(71)33-30-44-42-18-8-13-25-57(42)73-61(44)59)49(36-40)65-69-63(39-15-3-2-4-16-39)68-64(70-65)48-29-27-38(37-66)35-56(48)72-52-24-12-7-21-47(52)60-55(72)34-31-45-43-19-9-14-26-58(43)74-62(45)60/h2-36H
• InChIKey: FQYUXLDJUIDXDB-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 102.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.04
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 170664740) is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccc(C#N)cc3-n3c4ccccc4c4c5oc6ccccc6c5ccc43)n2)c1.

What is the InChIKey of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is FQYUXLDJUIDXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H35N7O2/c1-67-50-22-10-5-17-41(50)40-28-32-53(71-51-23-11-6-20-46(51)59-54(71)33-30-44-42-18-8-13-25-57(42)73-61(44)59)49(36-40)65-69-63(39-15-3-2-4-16-39)68-64(70-65)48-29-27-38(37-66)35-56(48)72-52-24-12-7-21-47(52)60-55(72)34-31-45-43-19-9-14-26-58(43)74-62(45)60/h2-36H.

What are the key properties of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 946.04 g/mol, XLogP of 16.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 170664740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).