4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile

C61H33N9 — CID 155656730

About 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile

4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 155656730) has the molecular formula C61H33N9 and a molecular weight of 892.00 g/mol. Its IUPAC name is 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 155656730
• Molecular Formula: C61H33N9
• Molecular Weight: 892.00 g/mol
• Exact Mass: 891.29
• IUPAC Name: 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3C#N)c2-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)c(C#N)c1
• InChI: InChI=1S/C61H33N9/c1-65-44-26-28-47(43(32-44)37-64)52-34-41(61-67-59(39-15-5-2-6-16-39)66-60(68-61)40-17-7-3-8-18-40)33-51(46-27-25-38(35-62)31-42(46)36-63)57(52)70-54-24-14-12-22-50(54)56-55(70)30-29-49-48-21-11-13-23-53(48)69(58(49)56)45-19-9-4-10-20-45/h2-34H
• InChIKey: KHSJOYGTGPPOKY-UHFFFAOYSA-N
• XLogP: 14.57
• TPSA: 124.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.00
LogP ≤ 5	14.57
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-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile (CID 155656730) is 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3C#N)c2-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)c(C#N)c1.

What is the InChIKey of 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile?

The InChIKey is KHSJOYGTGPPOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H33N9/c1-65-44-26-28-47(43(32-44)37-64)52-34-41(61-67-59(39-15-5-2-6-16-39)66-60(68-61)40-17-7-3-8-18-40)33-51(46-27-25-38(35-62)31-42(46)36-63)57(52)70-54-24-14-12-22-50(54)56-55(70)30-29-49-48-21-11-13-23-53(48)69(58(49)56)45-19-9-4-10-20-45/h2-34H.

What are the key properties of 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile?

4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 892.00 g/mol, XLogP of 14.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155656730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).