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

C65H30N12 — CID 155656723

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

4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(4-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 155656723) has the molecular formula C65H30N12 and a molecular weight of 979.04 g/mol. Its IUPAC name is 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(4-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(4-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• PubChem CID: 155656723
• Molecular Formula: C65H30N12
• Molecular Weight: 979.04 g/mol
• Exact Mass: 978.27
• IUPAC Name: 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(4-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])cc3c3cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc32)cc1
• InChI: InChI=1S/C65H30N12/c1-70-50-23-19-42(20-24-50)53-33-47(65-75-63(43-11-7-5-8-12-43)74-64(76-65)44-13-9-6-10-14-44)32-52(41-17-15-39(35-66)16-18-41)62(53)77-58-25-21-45(60-48(37-68)27-40(36-67)28-56(60)72-3)30-54(58)55-31-46(22-26-59(55)77)61-49(38-69)29-51(71-2)34-57(61)73-4/h5-34H
• InChIKey: NYHVJCBDRXSORT-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 156.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.04
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(4-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (CID 155656723) is 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(4-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(4-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])cc3c3cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc32)cc1.

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

The InChIKey is NYHVJCBDRXSORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H30N12/c1-70-50-23-19-42(20-24-50)53-33-47(65-75-63(43-11-7-5-8-12-43)74-64(76-65)44-13-9-6-10-14-44)32-52(41-17-15-39(35-66)16-18-41)62(53)77-58-25-21-45(60-48(37-68)27-40(36-67)28-56(60)72-3)30-54(58)55-31-46(22-26-59(55)77)61-49(38-69)29-51(71-2)34-57(61)73-4/h5-34H.

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

4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(4-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 979.04 g/mol, XLogP of 16.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(4-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 155656723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).