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

C76H46N12 — CID 138729186

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

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 138729186) has the molecular formula C76H46N12 and a molecular weight of 1127.29 g/mol. Its IUPAC name is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 138729186
• Molecular Formula: C76H46N12
• Molecular Weight: 1127.29 g/mol
• Exact Mass: 1126.40
• IUPAC Name: 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1
• InChI: InChI=1S/C76H46N12/c77-47-48-43-65(87-61-37-21-19-35-57(61)59-45-55(39-41-63(59)87)74-81-68(49-23-7-1-8-24-49)78-69(82-74)50-25-9-2-10-26-50)67(76-85-72(53-31-15-5-16-32-53)80-73(86-76)54-33-17-6-18-34-54)66(44-48)88-62-38-22-20-36-58(62)60-46-56(40-42-64(60)88)75-83-70(51-27-11-3-12-28-51)79-71(84-75)52-29-13-4-14-30-52/h1-46H
• InChIKey: YKZWBTNBDYIRHW-UHFFFAOYSA-N
• XLogP: 17.31
• TPSA: 149.66 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.29
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (CID 138729186) is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1.

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

The InChIKey is YKZWBTNBDYIRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46N12/c77-47-48-43-65(87-61-37-21-19-35-57(61)59-45-55(39-41-63(59)87)74-81-68(49-23-7-1-8-24-49)78-69(82-74)50-25-9-2-10-26-50)67(76-85-72(53-31-15-5-16-32-53)80-73(86-76)54-33-17-6-18-34-54)66(44-48)88-62-38-22-20-36-58(62)60-46-56(40-42-64(60)88)75-83-70(51-27-11-3-12-28-51)79-71(84-75)52-29-13-4-14-30-52/h1-46H.

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

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 1127.29 g/mol, XLogP of 17.31, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138729186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).