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

C67H37N9 — CID 155636724

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

4-[9-[4-(2-carbazol-9-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-cyano-4-isocyanophenyl)carbazol-3-yl]-3-isocyanobenzonitrile (PubChem CID 155636724) has the molecular formula C67H37N9 and a molecular weight of 968.10 g/mol. Its IUPAC name is 4-[9-[4-(2-carbazol-9-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-cyano-4-isocyanophenyl)carbazol-3-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[9-[4-(2-carbazol-9-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-cyano-4-isocyanophenyl)carbazol-3-yl]-3-isocyanobenzonitrile
• PubChem CID: 155636724
• Molecular Formula: C67H37N9
• Molecular Weight: 968.10 g/mol
• Exact Mass: 967.32
• IUPAC Name: 4-[9-[4-(2-carbazol-9-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-cyano-4-isocyanophenyl)carbazol-3-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4[N+]#[C-])ccc2n3-c2ccc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1
• InChI: InChI=1S/C67H37N9/c1-70-49-29-31-50(48(36-49)41-69)45-26-32-62-55(37-45)56-38-46(51-30-25-42(40-68)35-58(51)71-2)27-33-63(56)76(62)64-34-28-47(52-19-9-12-22-59(52)75-60-23-13-10-20-53(60)54-21-11-14-24-61(54)75)39-57(64)67-73-65(43-15-5-3-6-16-43)72-66(74-67)44-17-7-4-8-18-44/h3-39H
• InChIKey: IZRKNZVHHYEUII-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 104.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.10
LogP ≤ 5	16.91
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-[9-[4-(2-carbazol-9-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-cyano-4-isocyanophenyl)carbazol-3-yl]-3-isocyanobenzonitrile?

The IUPAC name of 4-[9-[4-(2-carbazol-9-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-cyano-4-isocyanophenyl)carbazol-3-yl]-3-isocyanobenzonitrile (CID 155636724) is 4-[9-[4-(2-carbazol-9-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-cyano-4-isocyanophenyl)carbazol-3-yl]-3-isocyanobenzonitrile.

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

The canonical SMILES for 4-[9-[4-(2-carbazol-9-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-cyano-4-isocyanophenyl)carbazol-3-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4[N+]#[C-])ccc2n3-c2ccc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1.

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

The InChIKey is IZRKNZVHHYEUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H37N9/c1-70-49-29-31-50(48(36-49)41-69)45-26-32-62-55(37-45)56-38-46(51-30-25-42(40-68)35-58(51)71-2)27-33-63(56)76(62)64-34-28-47(52-19-9-12-22-59(52)75-60-23-13-10-20-53(60)54-21-11-14-24-61(54)75)39-57(64)67-73-65(43-15-5-3-6-16-43)72-66(74-67)44-17-7-4-8-18-44/h3-39H.

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

4-[9-[4-(2-carbazol-9-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-cyano-4-isocyanophenyl)carbazol-3-yl]-3-isocyanobenzonitrile has a molecular weight of 968.10 g/mol, XLogP of 16.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-(2-carbazol-9-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-cyano-4-isocyanophenyl)carbazol-3-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 155636724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).