4-[7-(2-cyano-4-isocyanophenyl)-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-3-isocyanobenzonitrile

C61H32N8O — CID 169045311

About 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-3-isocyanobenzonitrile

4-[7-(2-cyano-4-isocyanophenyl)-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-3-isocyanobenzonitrile (PubChem CID 169045311) has the molecular formula C61H32N8O and a molecular weight of 892.98 g/mol. Its IUPAC name is 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-3-isocyanobenzonitrile
• PubChem CID: 169045311
• Molecular Formula: C61H32N8O
• Molecular Weight: 892.98 g/mol
• Exact Mass: 892.27
• IUPAC Name: 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5[N+]#[C-])cc4n(-c4ccc(-c5cccc6oc7ccccc7c56)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C#N)c1
• InChI: InChI=1S/C61H32N8O/c1-64-44-24-28-45(43(31-44)36-63)41-21-26-48-49-27-22-42(46-25-20-37(35-62)30-52(46)65-2)34-55(49)69(54(48)33-41)53-29-23-40(47-17-11-19-57-58(47)50-16-9-10-18-56(50)70-57)32-51(53)61-67-59(38-12-5-3-6-13-38)66-60(68-61)39-14-7-4-8-15-39/h3-34H
• InChIKey: PAFBJFGFJAFSSC-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 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-3-isocyanobenzonitrile?

The IUPAC name of 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-3-isocyanobenzonitrile (CID 169045311) is 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-3-isocyanobenzonitrile.

What is the SMILES notation for 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-3-isocyanobenzonitrile?

The canonical SMILES for 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5[N+]#[C-])cc4n(-c4ccc(-c5cccc6oc7ccccc7c56)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C#N)c1.

What is the InChIKey of 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-3-isocyanobenzonitrile?

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

What are the key properties of 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-3-isocyanobenzonitrile?

4-[7-(2-cyano-4-isocyanophenyl)-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-3-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 4-[7-(2-cyano-4-isocyanophenyl)-9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 169045311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).