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

C59H41F3N16 — CID 137381509

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

3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137381509) has the molecular formula C59H41F3N16 and a molecular weight of 1031.08 g/mol. Its IUPAC name is 3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 137381509
• Molecular Formula: C59H41F3N16
• Molecular Weight: 1031.08 g/mol
• Exact Mass: 1030.37
• IUPAC Name: 3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
• SMILES: Cc1nc(C)nc(-c2ccc3c4ccc(-c5nc(C)nc(C)n5)cc4n(-c4cc(C#N)cc(-n5c6cc(-c7nc(C)nc(C)n7)ccc6c6ccc(-c7nc(C)nc(C)n7)cc65)c4-c4c(C#N)cccc4C(F)(F)F)c3c2)n1
• InChI: InChI=1S/C59H41F3N16/c1-28-65-29(2)70-55(69-28)37-12-16-42-43-17-13-38(56-71-30(3)66-31(4)72-56)23-48(43)77(47(42)22-37)51-20-36(26-63)21-52(54(51)53-41(27-64)10-9-11-46(53)59(60,61)62)78-49-24-39(57-73-32(5)67-33(6)74-57)14-18-44(49)45-19-15-40(25-50(45)78)58-75-34(7)68-35(8)76-58/h9-25H,1-8H3
• InChIKey: BJZCDZOLHJKQPI-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 3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 137381509) is 3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is Cc1nc(C)nc(-c2ccc3c4ccc(-c5nc(C)nc(C)n5)cc4n(-c4cc(C#N)cc(-n5c6cc(-c7nc(C)nc(C)n7)ccc6c6ccc(-c7nc(C)nc(C)n7)cc65)c4-c4c(C#N)cccc4C(F)(F)F)c3c2)n1.

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

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

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

3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(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 3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137381509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).