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

C98H58F3N15 — CID 146238097

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

3-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 146238097) has the molecular formula C98H58F3N15 and a molecular weight of 1502.64 g/mol. Its IUPAC name is 3-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 146238097
• Molecular Formula: C98H58F3N15
• Molecular Weight: 1502.64 g/mol
• Exact Mass: 1501.50
• IUPAC Name: 3-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2cc(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c(C(F)(F)F)c(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c2)c1
• InChI: InChI=1S/C98H58F3N15/c99-98(100,101)85-83(115-79-48-44-70(94-107-86(61-27-9-1-10-28-61)103-87(108-94)62-29-11-2-12-30-62)53-75(79)76-54-71(45-49-80(76)115)95-109-88(63-31-13-3-14-32-63)104-89(110-95)64-33-15-4-16-34-64)57-74(69-43-25-26-60(52-69)59-102)58-84(85)116-81-50-46-72(96-111-90(65-35-17-5-18-36-65)105-91(112-96)66-37-19-6-20-38-66)55-77(81)78-56-73(47-51-82(78)116)97-113-92(67-39-21-7-22-40-67)106-93(114-97)68-41-23-8-24-42-68/h1-58H
• InChIKey: XIGXLURHTCMMPM-UHFFFAOYSA-N
• XLogP: 23.18
• TPSA: 188.33 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1502.64
LogP ≤ 5	23.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 3-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (CID 146238097) is 3-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 3-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c(C(F)(F)F)c(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c2)c1.

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

The InChIKey is XIGXLURHTCMMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H58F3N15/c99-98(100,101)85-83(115-79-48-44-70(94-107-86(61-27-9-1-10-28-61)103-87(108-94)62-29-11-2-12-30-62)53-75(79)76-54-71(45-49-80(76)115)95-109-88(63-31-13-3-14-32-63)104-89(110-95)64-33-15-4-16-34-64)57-74(69-43-25-26-60(52-69)59-102)58-84(85)116-81-50-46-72(96-111-90(65-35-17-5-18-36-65)105-91(112-96)66-37-19-6-20-38-66)55-77(81)78-56-73(47-51-82(78)116)97-113-92(67-39-21-7-22-40-67)106-93(114-97)68-41-23-8-24-42-68/h1-58H.

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

3-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1502.64 g/mol, XLogP of 23.18, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 146238097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).