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

C59H41F3N16 — CID 142414176

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

2,6-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 142414176) has the molecular formula C59H41F3N16 and a molecular weight of 1031.08 g/mol. Its IUPAC name is 2,6-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 142414176
• Molecular Formula: C59H41F3N16
• Molecular Weight: 1031.08 g/mol
• Exact Mass: 1030.37
• IUPAC Name: 2,6-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
• SMILES: Cc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2cc(-c3ccc(C(F)(F)F)cc3C#N)cc(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)c2C#N)n1
• InChI: InChI=1S/C59H41F3N16/c1-28-65-29(2)70-55(69-28)36-9-15-49-44(20-36)45-21-37(56-71-30(3)66-31(4)72-56)10-16-50(45)77(49)53-24-40(43-14-13-42(59(60,61)62)19-41(43)26-63)25-54(48(53)27-64)78-51-17-11-38(57-73-32(5)67-33(6)74-57)22-46(51)47-23-39(12-18-52(47)78)58-75-34(7)68-35(8)76-58/h9-25H,1-8H3
• InChIKey: MVQBDLTUXWJIOM-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 212.12 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.08
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 2,6-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile (CID 142414176) is 2,6-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 2,6-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile is Cc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2cc(-c3ccc(C(F)(F)F)cc3C#N)cc(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)c2C#N)n1.

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

The InChIKey is MVQBDLTUXWJIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41F3N16/c1-28-65-29(2)70-55(69-28)36-9-15-49-44(20-36)45-21-37(56-71-30(3)66-31(4)72-56)10-16-50(45)77(49)53-24-40(43-14-13-42(59(60,61)62)19-41(43)26-63)25-54(48(53)27-64)78-51-17-11-38(57-73-32(5)67-33(6)74-57)22-46(51)47-23-39(12-18-52(47)78)58-75-34(7)68-35(8)76-58/h9-25H,1-8H3.

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

2,6-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1031.08 g/mol, XLogP of 12.19, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 142414176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).