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

C58H42F3N15 — CID 137386441

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

2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386441) has the molecular formula C58H42F3N15 and a molecular weight of 1006.07 g/mol. Its IUPAC name is 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 137386441
• Molecular Formula: C58H42F3N15
• Molecular Weight: 1006.07 g/mol
• Exact Mass: 1005.37
• IUPAC Name: 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
• SMILES: Cc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2cc(-c3ccccc3C(F)(F)F)c(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)cc2C#N)n1
• InChI: InChI=1S/C58H42F3N15/c1-28-63-29(2)68-54(67-28)36-13-17-48-42(21-36)43-22-37(55-69-30(3)64-31(4)70-55)14-18-49(43)75(48)52-26-46(41-11-9-10-12-47(41)58(59,60)61)53(25-40(52)27-62)76-50-19-15-38(56-71-32(5)65-33(6)72-56)23-44(50)45-24-39(16-20-51(45)76)57-73-34(7)66-35(8)74-57/h9-26H,1-8H3
• InChIKey: BIDQZPDYRZIGNP-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 188.33 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.07
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile (CID 137386441) is 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile is Cc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2cc(-c3ccccc3C(F)(F)F)c(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)cc2C#N)n1.

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

The InChIKey is BIDQZPDYRZIGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42F3N15/c1-28-63-29(2)68-54(67-28)36-13-17-48-42(21-36)43-22-37(55-69-30(3)64-31(4)70-55)14-18-49(43)75(48)52-26-46(41-11-9-10-12-47(41)58(59,60)61)53(25-40(52)27-62)76-50-19-15-38(56-71-32(5)65-33(6)72-56)23-44(50)45-24-39(16-20-51(45)76)57-73-34(7)66-35(8)74-57/h9-26H,1-8H3.

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

2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1006.07 g/mol, XLogP of 12.31, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).