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

C66H38N8 — CID 154603006

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

3-[9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile (PubChem CID 154603006) has the molecular formula C66H38N8 and a molecular weight of 943.09 g/mol. Its IUPAC name is 3-[9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 154603006
• Molecular Formula: C66H38N8
• Molecular Weight: 943.09 g/mol
• Exact Mass: 942.32
• IUPAC Name: 3-[9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2cc([N+]#[C-])ccc2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)c1
• InChI: InChI=1S/C66H38N8/c1-68-50-22-14-21-46(36-50)48-29-33-61-56(38-48)53-24-10-12-26-59(53)74(61)63-39-49(66-71-64(43-16-5-3-6-17-43)70-65(72-66)44-18-7-4-8-19-44)27-31-54(63)57-40-51(69-2)30-34-62(57)73-58-25-11-9-23-52(58)55-37-47(28-32-60(55)73)45-20-13-15-42(35-45)41-67/h3-40H
• InChIKey: RUNRYMFYGZEXGL-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 81.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.09
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile (CID 154603006) is 3-[9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 3-[9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2cc([N+]#[C-])ccc2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)c1.

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

The InChIKey is RUNRYMFYGZEXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38N8/c1-68-50-22-14-21-46(36-50)48-29-33-61-56(38-48)53-24-10-12-26-59(53)74(61)63-39-49(66-71-64(43-16-5-3-6-17-43)70-65(72-66)44-18-7-4-8-19-44)27-31-54(63)57-40-51(69-2)30-34-62(57)73-58-25-11-9-23-52(58)55-37-47(28-32-60(55)73)45-20-13-15-42(35-45)41-67/h3-40H.

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

3-[9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile has a molecular weight of 943.09 g/mol, XLogP of 17.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 154603006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).