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

C58H34F2N6 — CID 164744005

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

4-[3-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile (PubChem CID 164744005) has the molecular formula C58H34F2N6 and a molecular weight of 852.95 g/mol. Its IUPAC name is 4-[3-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile
• PubChem CID: 164744005
• Molecular Formula: C58H34F2N6
• Molecular Weight: 852.95 g/mol
• Exact Mass: 852.28
• IUPAC Name: 4-[3-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile
• SMILES: N#Cc1ccc(-n2c3ccccc3c3cc(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc(-n5c6ccccc6c6ccccc65)c4)ccc32)c(-c2c(F)cccc2F)c1
• InChI: InChI=1S/C58H34F2N6/c59-48-21-13-22-49(60)55(48)47-30-36(35-61)26-28-54(47)66-52-25-12-9-20-45(52)46-34-39(27-29-53(46)66)40-31-41(33-42(32-40)65-50-23-10-7-18-43(50)44-19-8-11-24-51(44)65)58-63-56(37-14-3-1-4-15-37)62-57(64-58)38-16-5-2-6-17-38/h1-34H
• InChIKey: URZIUTMEVOVNLL-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.95
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile (CID 164744005) is 4-[3-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile.

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

The canonical SMILES for 4-[3-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile is N#Cc1ccc(-n2c3ccccc3c3cc(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc(-n5c6ccccc6c6ccccc65)c4)ccc32)c(-c2c(F)cccc2F)c1.

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

The InChIKey is URZIUTMEVOVNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34F2N6/c59-48-21-13-22-49(60)55(48)47-30-36(35-61)26-28-54(47)66-52-25-12-9-20-45(52)46-34-39(27-29-53(46)66)40-31-41(33-42(32-40)65-50-23-10-7-18-43(50)44-19-8-11-24-51(44)65)58-63-56(37-14-3-1-4-15-37)62-57(64-58)38-16-5-2-6-17-38/h1-34H.

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

4-[3-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile has a molecular weight of 852.95 g/mol, XLogP of 14.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile is sourced from PubChem (CID 164744005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).