4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile

C99H57F3N16 — CID 153302782

About 4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile

4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile (PubChem CID 153302782) has the molecular formula C99H57F3N16 and a molecular weight of 1527.65 g/mol. Its IUPAC name is 4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 153302782
• Molecular Formula: C99H57F3N16
• Molecular Weight: 1527.65 g/mol
• Exact Mass: 1526.49
• IUPAC Name: 4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc1-c1ccc(C#N)cc1C(F)(F)F
• InChI: InChI=1S/C99H57F3N16/c1-104-80-58-86(118-83-55-71(97-113-91(65-34-18-6-19-35-65)107-92(114-97)66-36-20-7-21-37-66)45-50-76(83)77-51-46-72(56-84(77)118)98-115-93(67-38-22-8-23-39-67)108-94(116-98)68-40-24-9-25-41-68)85(57-78(80)73-47-42-60(59-103)52-79(73)99(100,101)102)117-81-53-69(95-109-87(61-26-10-2-11-27-61)105-88(110-95)62-28-12-3-13-29-62)43-48-74(81)75-49-44-70(54-82(75)117)96-111-89(63-30-14-4-15-31-63)106-90(112-96)64-32-16-5-17-33-64/h2-58H
• InChIKey: CPSHTEPJKGWVOF-UHFFFAOYSA-N
• XLogP: 23.73
• TPSA: 192.69 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.65
LogP ≤ 5	23.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile (CID 153302782) is 4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile is [C-]#[N+]c1cc(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc1-c1ccc(C#N)cc1C(F)(F)F.

What is the InChIKey of 4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile?

The InChIKey is CPSHTEPJKGWVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H57F3N16/c1-104-80-58-86(118-83-55-71(97-113-91(65-34-18-6-19-35-65)107-92(114-97)66-36-20-7-21-37-66)45-50-76(83)77-51-46-72(56-84(77)118)98-115-93(67-38-22-8-23-39-67)108-94(116-98)68-40-24-9-25-41-68)85(57-78(80)73-47-42-60(59-103)52-79(73)99(100,101)102)117-81-53-69(95-109-87(61-26-10-2-11-27-61)105-88(110-95)62-28-12-3-13-29-62)43-48-74(81)75-49-44-70(54-82(75)117)96-111-89(63-30-14-4-15-31-63)106-90(112-96)64-32-16-5-17-33-64/h2-58H.

What are the key properties of 4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile?

4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 1527.65 g/mol, XLogP of 23.73, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 153302782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).