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

C70H42N12 — CID 170445850

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

4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 170445850) has the molecular formula C70H42N12 and a molecular weight of 1051.19 g/mol. Its IUPAC name is 4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile
• PubChem CID: 170445850
• Molecular Formula: C70H42N12
• Molecular Weight: 1051.19 g/mol
• Exact Mass: 1050.37
• IUPAC Name: 4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile
• SMILES: N#Cc1ccc(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccccc43)n2)c1
• InChI: InChI=1S/C70H42N12/c71-43-44-34-37-61(56(40-44)69-78-66(49-28-14-5-15-29-49)79-70(80-69)82-57-32-18-16-30-52(57)53-31-17-19-33-58(53)82)81-59-38-35-50(67-74-62(45-20-6-1-7-21-45)72-63(75-67)46-22-8-2-9-23-46)41-54(59)55-42-51(36-39-60(55)81)68-76-64(47-24-10-3-11-25-47)73-65(77-68)48-26-12-4-13-27-48/h1-42H
• InChIKey: NDHXRGDZWDJDBK-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 149.66 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.19
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile (CID 170445850) is 4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile.

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

The canonical SMILES for 4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile is N#Cc1ccc(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccccc43)n2)c1.

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

The InChIKey is NDHXRGDZWDJDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N12/c71-43-44-34-37-61(56(40-44)69-78-66(49-28-14-5-15-29-49)79-70(80-69)82-57-32-18-16-30-52(57)53-31-17-19-33-58(53)82)81-59-38-35-50(67-74-62(45-20-6-1-7-21-45)72-63(75-67)46-22-8-2-9-23-46)41-54(59)55-42-51(36-39-60(55)81)68-76-64(47-24-10-3-11-25-47)73-65(77-68)48-26-12-4-13-27-48/h1-42H.

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

4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 1051.19 g/mol, XLogP of 15.64, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 170445850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).