9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile

C76H42N12 — CID 166899538

About 9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile

9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 166899538) has the molecular formula C76H42N12 and a molecular weight of 1123.26 g/mol. Its IUPAC name is 9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
• PubChem CID: 166899538
• Molecular Formula: C76H42N12
• Molecular Weight: 1123.26 g/mol
• Exact Mass: 1122.37
• IUPAC Name: 9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2cccc(-c3ccc(-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C76H42N12/c77-43-47-24-32-67-61(36-47)62-37-48(44-78)25-33-68(62)87(67)57-28-30-59(65(41-57)75-83-71(51-14-5-1-6-15-51)81-72(84-75)52-16-7-2-8-17-52)55-22-13-23-56(40-55)60-31-29-58(88-69-34-26-49(45-79)38-63(69)64-39-50(46-80)27-35-70(64)88)42-66(60)76-85-73(53-18-9-3-10-19-53)82-74(86-76)54-20-11-4-12-21-54/h1-42H
• InChIKey: CMNWMUVHPKXPOB-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 182.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.26
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile (CID 166899538) is 9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile.

What is the SMILES notation for 9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?

The canonical SMILES for 9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2cccc(-c3ccc(-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?

The InChIKey is CMNWMUVHPKXPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H42N12/c77-43-47-24-32-67-61(36-47)62-37-48(44-78)25-33-68(62)87(67)57-28-30-59(65(41-57)75-83-71(51-14-5-1-6-15-51)81-72(84-75)52-16-7-2-8-17-52)55-22-13-23-56(40-55)60-31-29-58(88-69-34-26-49(45-79)38-63(69)64-39-50(46-80)27-35-70(64)88)42-66(60)76-85-73(53-18-9-3-10-19-53)82-74(86-76)54-20-11-4-12-21-54/h1-42H.

What are the key properties of 9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile?

9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 1123.26 g/mol, XLogP of 17.07, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-[4-(3,6-dicyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 166899538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).