4-[6-(4-cyano-2-isocyanophenyl)-9-[2-[5-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-cyanophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

C90H44N14 — CID 153432092

About 4-[6-(4-cyano-2-isocyanophenyl)-9-[2-[5-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-cyanophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

4-[6-(4-cyano-2-isocyanophenyl)-9-[2-[5-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-cyanophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 153432092) has the molecular formula C90H44N14 and a molecular weight of 1321.44 g/mol. Its IUPAC name is 4-[6-(4-cyano-2-isocyanophenyl)-9-[2-[5-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-cyanophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[6-(4-cyano-2-isocyanophenyl)-9-[2-[5-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-cyanophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 153432092
• Molecular Formula: C90H44N14
• Molecular Weight: 1321.44 g/mol
• Exact Mass: 1320.39
• IUPAC Name: 4-[6-(4-cyano-2-isocyanophenyl)-9-[2-[5-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-cyanophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4[N+]#[C-])ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3cc(-c4ccc(C#N)cc4)ccc3-n3c4ccc(-c5ccc(C#N)cc5C#N)cc4c4cc(-c5ccc(C#N)cc5[N+]#[C-])ccc43)c2)c([N+]#[C-])c1
• InChI: InChI=1S/C90H44N14/c1-96-67-27-32-72(82(47-67)99-4)65-25-36-84-77(45-65)76-44-63(70-30-18-56(51-93)40-80(70)97-2)24-35-83(76)103(84)68-28-33-73(90-101-88(59-11-7-5-8-12-59)100-89(102-90)60-13-9-6-10-14-60)74(48-68)75-42-61(58-20-15-54(49-91)16-21-58)22-34-85(75)104-86-37-23-62(69-29-17-55(50-92)39-66(69)53-95)43-78(86)79-46-64(26-38-87(79)104)71-31-19-57(52-94)41-81(71)98-3/h5-48H
• InChIKey: TYELDKQAWKZPQL-UHFFFAOYSA-N
• XLogP: 22.63
• TPSA: 184.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1321.44
LogP ≤ 5	22.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[6-(4-cyano-2-isocyanophenyl)-9-[2-[5-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-cyanophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 153432092) is 4-[6-(4-cyano-2-isocyanophenyl)-9-[2-[5-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-cyanophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[6-(4-cyano-2-isocyanophenyl)-9-[2-[5-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-cyanophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4[N+]#[C-])ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3cc(-c4ccc(C#N)cc4)ccc3-n3c4ccc(-c5ccc(C#N)cc5C#N)cc4c4cc(-c5ccc(C#N)cc5[N+]#[C-])ccc43)c2)c([N+]#[C-])c1.

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

The InChIKey is TYELDKQAWKZPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H44N14/c1-96-67-27-32-72(82(47-67)99-4)65-25-36-84-77(45-65)76-44-63(70-30-18-56(51-93)40-80(70)97-2)24-35-83(76)103(84)68-28-33-73(90-101-88(59-11-7-5-8-12-59)100-89(102-90)60-13-9-6-10-14-60)74(48-68)75-42-61(58-20-15-54(49-91)16-21-58)22-34-85(75)104-86-37-23-62(69-29-17-55(50-92)39-66(69)53-95)43-78(86)79-46-64(26-38-87(79)104)71-31-19-57(52-94)41-81(71)98-3/h5-48H.

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

4-[6-(4-cyano-2-isocyanophenyl)-9-[2-[5-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-cyanophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1321.44 g/mol, XLogP of 22.63, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-cyano-2-isocyanophenyl)-9-[2-[5-[3-(4-cyano-2-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-cyanophenyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 153432092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).