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

C61H32N8O — CID 155628118

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

3-[6-(3-cyano-5-isocyanophenyl)-9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile (PubChem CID 155628118) has the molecular formula C61H32N8O and a molecular weight of 892.98 g/mol. Its IUPAC name is 3-[6-(3-cyano-5-isocyanophenyl)-9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-[6-(3-cyano-5-isocyanophenyl)-9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
• PubChem CID: 155628118
• Molecular Formula: C61H32N8O
• Molecular Weight: 892.98 g/mol
• Exact Mass: 892.27
• IUPAC Name: 3-[6-(3-cyano-5-isocyanophenyl)-9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc([N+]#[C-])c4)ccc2n3-c2ccc(-c3cccc4c3oc3ccccc34)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C61H32N8O/c1-64-46-28-37(35-62)26-44(30-46)41-20-23-54-51(32-41)52-33-42(45-27-38(36-63)29-47(31-45)65-2)21-24-55(52)69(54)56-25-22-43(48-17-11-18-50-49-16-9-10-19-57(49)70-58(48)50)34-53(56)61-67-59(39-12-5-3-6-13-39)66-60(68-61)40-14-7-4-8-15-40/h3-34H
• InChIKey: CMSXSYOOVQIWDV-UHFFFAOYSA-N
• XLogP: 15.72
• TPSA: 113.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.98
LogP ≤ 5	15.72
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-[6-(3-cyano-5-isocyanophenyl)-9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile?

The IUPAC name of 3-[6-(3-cyano-5-isocyanophenyl)-9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile (CID 155628118) is 3-[6-(3-cyano-5-isocyanophenyl)-9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile.

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

The canonical SMILES for 3-[6-(3-cyano-5-isocyanophenyl)-9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc([N+]#[C-])c4)ccc2n3-c2ccc(-c3cccc4c3oc3ccccc34)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

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

The InChIKey is CMSXSYOOVQIWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H32N8O/c1-64-46-28-37(35-62)26-44(30-46)41-20-23-54-51(32-41)52-33-42(45-27-38(36-63)29-47(31-45)65-2)21-24-55(52)69(54)56-25-22-43(48-17-11-18-50-49-16-9-10-19-57(49)70-58(48)50)34-53(56)61-67-59(39-12-5-3-6-13-39)66-60(68-61)40-14-7-4-8-15-40/h3-34H.

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

3-[6-(3-cyano-5-isocyanophenyl)-9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile has a molecular weight of 892.98 g/mol, XLogP of 15.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(3-cyano-5-isocyanophenyl)-9-[4-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 155628118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).