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

C99H57F6N15 — CID 134473598

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

2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134473598) has the molecular formula C99H57F6N15 and a molecular weight of 1570.64 g/mol. Its IUPAC name is 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 134473598
• Molecular Formula: C99H57F6N15
• Molecular Weight: 1570.64 g/mol
• Exact Mass: 1569.48
• IUPAC Name: 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
• SMILES: N#Cc1c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
• InChI: InChI=1S/C99H57F6N15/c100-98(101,102)72-45-46-73(79(57-72)99(103,104)105)71-55-84(119-80-47-41-67(94-111-86(59-25-9-1-10-26-59)107-87(112-94)60-27-11-2-12-28-60)51-74(80)75-52-68(42-48-81(75)119)95-113-88(61-29-13-3-14-30-61)108-89(114-95)62-31-15-4-16-32-62)78(58-106)85(56-71)120-82-49-43-69(96-115-90(63-33-17-5-18-34-63)109-91(116-96)64-35-19-6-20-36-64)53-76(82)77-54-70(44-50-83(77)120)97-117-92(65-37-21-7-22-38-65)110-93(118-97)66-39-23-8-24-40-66/h1-57H
• InChIKey: KPYOFKZNXRLDIK-UHFFFAOYSA-N
• XLogP: 24.20
• TPSA: 188.33 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1570.64
LogP ≤ 5	24.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile (CID 134473598) is 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is N#Cc1c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.

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

The InChIKey is KPYOFKZNXRLDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H57F6N15/c100-98(101,102)72-45-46-73(79(57-72)99(103,104)105)71-55-84(119-80-47-41-67(94-111-86(59-25-9-1-10-26-59)107-87(112-94)60-27-11-2-12-28-60)51-74(80)75-52-68(42-48-81(75)119)95-113-88(61-29-13-3-14-30-61)108-89(114-95)62-31-15-4-16-32-62)78(58-106)85(56-71)120-82-49-43-69(96-115-90(63-33-17-5-18-34-63)109-91(116-96)64-35-19-6-20-36-64)53-76(82)77-54-70(44-50-83(77)120)97-117-92(65-37-21-7-22-38-65)110-93(118-97)66-39-23-8-24-40-66/h1-57H.

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

2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1570.64 g/mol, XLogP of 24.20, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134473598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).