3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

C66H38N8 — CID 169035863

About 3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 169035863) has the molecular formula C66H38N8 and a molecular weight of 943.09 g/mol. Its IUPAC name is 3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 169035863
• Molecular Formula: C66H38N8
• Molecular Weight: 943.09 g/mol
• Exact Mass: 942.32
• IUPAC Name: 3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cc(-c3nc(-c4cccc(-c5ccc(C#N)cc5)c4)nc(-c4cc(-c5cccc(C#N)c5)ccc4-n4c5ccccc5c5ccccc54)n3)ccc2-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C66H38N8/c1-69-51-18-12-16-48(37-51)56-39-50(32-34-62(56)73-58-23-6-2-19-52(58)53-20-3-7-24-59(53)73)65-70-64(49-17-11-15-46(36-49)44-29-27-42(40-67)28-30-44)71-66(72-65)57-38-47(45-14-10-13-43(35-45)41-68)31-33-63(57)74-60-25-8-4-21-54(60)55-22-5-9-26-61(55)74/h2-39H
• InChIKey: AZYNJXXQPGGBAH-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 100.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.09
LogP ≤ 5	16.36
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-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 169035863) is 3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2cc(-c3nc(-c4cccc(-c5ccc(C#N)cc5)c4)nc(-c4cc(-c5cccc(C#N)c5)ccc4-n4c5ccccc5c5ccccc54)n3)ccc2-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is AZYNJXXQPGGBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38N8/c1-69-51-18-12-16-48(37-51)56-39-50(32-34-62(56)73-58-23-6-2-19-52(58)53-20-3-7-24-59(53)73)65-70-64(49-17-11-15-46(36-49)44-29-27-42(40-67)28-30-44)71-66(72-65)57-38-47(45-14-10-13-43(35-45)41-68)31-33-63(57)74-60-25-8-4-21-54(60)55-22-5-9-26-61(55)74/h2-39H.

What are the key properties of 3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 943.09 g/mol, XLogP of 16.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 169035863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).