4-(3,6-diphenylcarbazol-9-yl)-3-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile

C76H48N6 — CID 155003386

About 4-(3,6-diphenylcarbazol-9-yl)-3-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile

4-(3,6-diphenylcarbazol-9-yl)-3-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (PubChem CID 155003386) has the molecular formula C76H48N6 and a molecular weight of 1045.26 g/mol. Its IUPAC name is 4-(3,6-diphenylcarbazol-9-yl)-3-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-(3,6-diphenylcarbazol-9-yl)-3-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• PubChem CID: 155003386
• Molecular Formula: C76H48N6
• Molecular Weight: 1045.26 g/mol
• Exact Mass: 1044.39
• IUPAC Name: 4-(3,6-diphenylcarbazol-9-yl)-3-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• SMILES: N#Cc1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1
• InChI: InChI=1S/C76H48N6/c77-49-50-31-38-68(81-69-39-33-57(51-19-7-1-8-20-51)44-64(69)65-45-58(34-40-70(65)81)52-21-9-2-10-22-52)63(43-50)62-37-32-61(76-79-74(55-27-15-5-16-28-55)78-75(80-76)56-29-17-6-18-30-56)48-73(62)82-71-41-35-59(53-23-11-3-12-24-53)46-66(71)67-47-60(36-42-72(67)82)54-25-13-4-14-26-54/h1-48H
• InChIKey: UJMWLTOBDKPEQK-UHFFFAOYSA-N
• XLogP: 19.27
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.26
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(3,6-diphenylcarbazol-9-yl)-3-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (CID 155003386) is 4-(3,6-diphenylcarbazol-9-yl)-3-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

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

The canonical SMILES for 4-(3,6-diphenylcarbazol-9-yl)-3-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is N#Cc1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1.

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

The InChIKey is UJMWLTOBDKPEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H48N6/c77-49-50-31-38-68(81-69-39-33-57(51-19-7-1-8-20-51)44-64(69)65-45-58(34-40-70(65)81)52-21-9-2-10-22-52)63(43-50)62-37-32-61(76-79-74(55-27-15-5-16-28-55)78-75(80-76)56-29-17-6-18-30-56)48-73(62)82-71-41-35-59(53-23-11-3-12-24-53)46-66(71)67-47-60(36-42-72(67)82)54-25-13-4-14-26-54/h1-48H.

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

4-(3,6-diphenylcarbazol-9-yl)-3-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile has a molecular weight of 1045.26 g/mol, XLogP of 19.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,6-diphenylcarbazol-9-yl)-3-[2-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 155003386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).