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

C86H36N18 — CID 156679323

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

4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 156679323) has the molecular formula C86H36N18 and a molecular weight of 1321.36 g/mol. Its IUPAC name is 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• PubChem CID: 156679323
• Molecular Formula: C86H36N18
• Molecular Weight: 1321.36 g/mol
• Exact Mass: 1320.34
• IUPAC Name: 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(-n3c4ccc(-c5c(C#N)cc(C#N)cc5[N+]#[C-])cc4c4cc(-c5c([N+]#[C-])cc(C#N)cc5[N+]#[C-])ccc43)ccn2)c(C#N)c1
• InChI: InChI=1S/C86H36N18/c1-93-62-33-59(46-90)80(60(34-62)47-91)53-17-24-77-67(36-53)68-38-55(82-61(48-92)35-63(94-2)41-74(82)98-6)19-25-78(68)104(77)79-26-21-57(86-101-84(51-13-9-7-10-14-51)100-85(102-86)52-15-11-8-12-16-52)40-69(79)70-42-64(27-28-99-70)103-75-22-18-54(81-58(45-89)29-49(43-87)30-71(81)95-3)37-65(75)66-39-56(20-23-76(66)103)83-72(96-4)31-50(44-88)32-73(83)97-5/h7-42H
• InChIKey: WZFQMWPKTHMUPK-UHFFFAOYSA-N
• XLogP: 21.33
• TPSA: 230.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.36
LogP ≤ 5	21.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (CID 156679323) is 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(-n3c4ccc(-c5c(C#N)cc(C#N)cc5[N+]#[C-])cc4c4cc(-c5c([N+]#[C-])cc(C#N)cc5[N+]#[C-])ccc43)ccn2)c(C#N)c1.

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

The InChIKey is WZFQMWPKTHMUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H36N18/c1-93-62-33-59(46-90)80(60(34-62)47-91)53-17-24-77-67(36-53)68-38-55(82-61(48-92)35-63(94-2)41-74(82)98-6)19-25-78(68)104(77)79-26-21-57(86-101-84(51-13-9-7-10-14-51)100-85(102-86)52-15-11-8-12-16-52)40-69(79)70-42-64(27-28-99-70)103-75-22-18-54(81-58(45-89)29-49(43-87)30-71(81)95-3)37-65(75)66-39-56(20-23-76(66)103)83-72(96-4)31-50(44-88)32-73(83)97-5/h7-42H.

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

4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 1321.36 g/mol, XLogP of 21.33, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 156679323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).