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

C49H34F3N9 — CID 134295637

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

2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134295637) has the molecular formula C49H34F3N9 and a molecular weight of 805.87 g/mol. Its IUPAC name is 2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 134295637
• Molecular Formula: C49H34F3N9
• Molecular Weight: 805.87 g/mol
• Exact Mass: 805.29
• IUPAC Name: 2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
• SMILES: Cc1cc(-c2cc(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)c(C#N)cc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C49H34F3N9/c1-26-18-33(20-35(19-26)49(50,51)52)38-24-45(60-41-12-8-6-10-36(41)39-21-31(14-16-43(39)60)47-56-27(2)54-28(3)57-47)34(25-53)23-46(38)61-42-13-9-7-11-37(42)40-22-32(15-17-44(40)61)48-58-29(4)55-30(5)59-48/h6-24H,1-5H3
• InChIKey: VKNMHDVBOFKFBD-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 110.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.87
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 134295637) is 2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2cc(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)c(C#N)cc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)cc(C(F)(F)F)c1.

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

The InChIKey is VKNMHDVBOFKFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34F3N9/c1-26-18-33(20-35(19-26)49(50,51)52)38-24-45(60-41-12-8-6-10-36(41)39-21-31(14-16-43(39)60)47-56-27(2)54-28(3)57-47)34(25-53)23-46(38)61-42-13-9-7-11-37(42)40-22-32(15-17-44(40)61)48-58-29(4)55-30(5)59-48/h6-24H,1-5H3.

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

2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 805.87 g/mol, XLogP of 11.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134295637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).