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

C90H44N14 — CID 153432177

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

4-[6-(2-cyano-4-isocyanophenyl)-9-[4-[2-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-5-(4-cyanophenyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile (PubChem CID 153432177) has the molecular formula C90H44N14 and a molecular weight of 1321.44 g/mol. Its IUPAC name is 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-[2-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-5-(4-cyanophenyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-[2-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-5-(4-cyanophenyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
• PubChem CID: 153432177
• Molecular Formula: C90H44N14
• Molecular Weight: 1321.44 g/mol
• Exact Mass: 1320.39
• IUPAC Name: 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-[2-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-5-(4-cyanophenyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc([N+]#[C-])cc4[N+]#[C-])ccc2n3-c2ccc(-c3ccc(C#N)cc3)cc2-c2ccc(-n3c4ccc(-c5ccc([N+]#[C-])cc5C#N)cc4c4cc(-c5ccc(C#N)cc5[N+]#[C-])ccc43)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(C#N)c1
• InChI: InChI=1S/C90H44N14/c1-95-67-27-31-70(65(41-67)52-93)60-22-35-83-75(44-60)77-47-63(73-33-29-69(97-3)49-81(73)99-5)25-37-84(77)103(83)82-34-21-59(56-19-16-54(50-91)17-20-56)43-74(82)64-26-39-87(79(48-64)90-101-88(57-12-8-6-9-13-57)100-89(102-90)58-14-10-7-11-15-58)104-85-36-23-61(71-32-28-68(96-2)42-66(71)53-94)45-76(85)78-46-62(24-38-86(78)104)72-30-18-55(51-92)40-80(72)98-4/h6-49H
• InChIKey: OEUUZOLLZGVNKC-UHFFFAOYSA-N
• XLogP: 23.31
• TPSA: 165.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1321.44
LogP ≤ 5	23.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-[2-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-5-(4-cyanophenyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile (CID 153432177) is 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-[2-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-5-(4-cyanophenyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile.

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

The canonical SMILES for 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-[2-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-5-(4-cyanophenyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc([N+]#[C-])cc4[N+]#[C-])ccc2n3-c2ccc(-c3ccc(C#N)cc3)cc2-c2ccc(-n3c4ccc(-c5ccc([N+]#[C-])cc5C#N)cc4c4cc(-c5ccc(C#N)cc5[N+]#[C-])ccc43)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(C#N)c1.

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

The InChIKey is OEUUZOLLZGVNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H44N14/c1-95-67-27-31-70(65(41-67)52-93)60-22-35-83-75(44-60)77-47-63(73-33-29-69(97-3)49-81(73)99-5)25-37-84(77)103(83)82-34-21-59(56-19-16-54(50-91)17-20-56)43-74(82)64-26-39-87(79(48-64)90-101-88(57-12-8-6-9-13-57)100-89(102-90)58-14-10-7-11-15-58)104-85-36-23-61(71-32-28-68(96-2)42-66(71)53-94)45-76(85)78-46-62(24-38-86(78)104)72-30-18-55(51-92)40-80(72)98-4/h6-49H.

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

4-[6-(2-cyano-4-isocyanophenyl)-9-[4-[2-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-5-(4-cyanophenyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile has a molecular weight of 1321.44 g/mol, XLogP of 23.31, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-[2-[3-(2-cyano-4-isocyanophenyl)-6-(2,4-diisocyanophenyl)carbazol-9-yl]-5-(4-cyanophenyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 153432177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).