5-[3-(3,5-dicyanophenyl)-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 155447467

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

5-[3-(3,5-dicyanophenyl)-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 155447467) has the molecular formula C61H33N9 and a molecular weight of 892.00 g/mol. Its IUPAC name is 5-[3-(3,5-dicyanophenyl)-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: 5-[3-(3,5-dicyanophenyl)-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: 155447467
• Molecular Formula: C61H33N9
• Molecular Weight: 892.00 g/mol
• Exact Mass: 891.29
• IUPAC Name: 5-[3-(3,5-dicyanophenyl)-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: N#Cc1cc(C#N)cc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc(C#N)cc(C#N)c3)c2-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)c1
• InChI: InChI=1S/C61H33N9/c62-34-38-26-39(35-63)29-44(28-38)51-32-46(61-67-59(42-14-4-1-5-15-42)66-60(68-61)43-16-6-2-7-17-43)33-52(45-30-40(36-64)27-41(31-45)37-65)57(51)70-54-23-13-11-21-50(54)56-55(70)25-24-49-48-20-10-12-22-53(48)69(58(49)56)47-18-8-3-9-19-47/h1-33H
• InChIKey: SXPCAXJQLZLDFL-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 143.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.00
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-dicyanophenyl)-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 5-[3-(3,5-dicyanophenyl)-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 155447467) is 5-[3-(3,5-dicyanophenyl)-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 5-[3-(3,5-dicyanophenyl)-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 5-[3-(3,5-dicyanophenyl)-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 N#Cc1cc(C#N)cc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc(C#N)cc(C#N)c3)c2-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)c1.

What is the InChIKey of 5-[3-(3,5-dicyanophenyl)-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 SXPCAXJQLZLDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H33N9/c62-34-38-26-39(35-63)29-44(28-38)51-32-46(61-67-59(42-14-4-1-5-15-42)66-60(68-61)43-16-6-2-7-17-43)33-52(45-30-40(36-64)27-41(31-45)37-65)57(51)70-54-23-13-11-21-50(54)56-55(70)25-24-49-48-20-10-12-22-53(48)69(58(49)56)47-18-8-3-9-19-47/h1-33H.

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

5-[3-(3,5-dicyanophenyl)-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 13.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3,5-dicyanophenyl)-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 155447467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).