2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile

C76H38N12 — CID 139496015

About 2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile

2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile (PubChem CID 139496015) has the molecular formula C76H38N12 and a molecular weight of 1119.22 g/mol. Its IUPAC name is 2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

• Compound Name: 2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile
• PubChem CID: 139496015
• Molecular Formula: C76H38N12
• Molecular Weight: 1119.22 g/mol
• Exact Mass: 1118.33
• IUPAC Name: 2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile
• SMILES: N#Cc1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(-c3ccccc3C#N)ccc2-n2c3ccccc3c3cc(-c4c(C#N)cc(C#N)cc4C#N)ccc32)c(C#N)c1
• InChI: InChI=1S/C76H38N12/c77-39-46-31-55(42-80)72(56(32-46)43-81)51-24-28-68-62(36-51)60-19-9-11-21-66(60)87(68)70-27-23-50(59-18-8-7-17-54(59)41-79)35-64(70)65-38-53(76-85-74(48-13-3-1-4-14-48)84-75(86-76)49-15-5-2-6-16-49)26-30-71(65)88-67-22-12-10-20-61(67)63-37-52(25-29-69(63)88)73-57(44-82)33-47(40-78)34-58(73)45-83/h1-38H
• InChIKey: BQDDNPRALOYURA-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 215.06 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.22
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile?

The IUPAC name of 2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile (CID 139496015) is 2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile.

What is the SMILES notation for 2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile?

The canonical SMILES for 2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile is N#Cc1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(-c3ccccc3C#N)ccc2-n2c3ccccc3c3cc(-c4c(C#N)cc(C#N)cc4C#N)ccc32)c(C#N)c1.

What is the InChIKey of 2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile?

The InChIKey is BQDDNPRALOYURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H38N12/c77-39-46-31-55(42-80)72(56(32-46)43-81)51-24-28-68-62(36-51)60-19-9-11-21-66(60)87(68)70-27-23-50(59-18-8-7-17-54(59)41-79)35-64(70)65-38-53(76-85-74(48-13-3-1-4-14-48)84-75(86-76)49-15-5-2-6-16-49)26-30-71(65)88-67-22-12-10-20-61(67)63-37-52(25-29-69(63)88)73-57(44-82)33-47(40-78)34-58(73)45-83/h1-38H.

What are the key properties of 2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile?

2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile has a molecular weight of 1119.22 g/mol, XLogP of 16.84, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-(2-cyanophenyl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2,4,6-tricyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 139496015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).