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

C52H28F12N6 — CID 138729643

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

3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 138729643) has the molecular formula C52H28F12N6 and a molecular weight of 964.81 g/mol. Its IUPAC name is 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
• PubChem CID: 138729643
• Molecular Formula: C52H28F12N6
• Molecular Weight: 964.81 g/mol
• Exact Mass: 964.22
• IUPAC Name: 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
• SMILES: Cc1nc(C)nc(-c2c(-n3c4ccccc4c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc43)cc(C#N)cc2-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)n1
• InChI: InChI=1S/C52H28F12N6/c1-26-66-27(2)68-48(67-26)47-45(69-41-9-5-3-7-37(41)39-13-11-29(21-43(39)69)31-17-33(49(53,54)55)23-34(18-31)50(56,57)58)15-28(25-65)16-46(47)70-42-10-6-4-8-38(42)40-14-12-30(22-44(40)70)32-19-35(51(59,60)61)24-36(20-32)52(62,63)64/h3-24H,1-2H3
• InChIKey: KOWUDLJLRNBFFT-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.81
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile (CID 138729643) is 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile.

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

The canonical SMILES for 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile is Cc1nc(C)nc(-c2c(-n3c4ccccc4c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc43)cc(C#N)cc2-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)n1.

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

The InChIKey is KOWUDLJLRNBFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28F12N6/c1-26-66-27(2)68-48(67-26)47-45(69-41-9-5-3-7-37(41)39-13-11-29(21-43(39)69)31-17-33(49(53,54)55)23-34(18-31)50(56,57)58)15-28(25-65)16-46(47)70-42-10-6-4-8-38(42)40-14-12-30(22-44(40)70)32-19-35(51(59,60)61)24-36(20-32)52(62,63)64/h3-24H,1-2H3.

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

3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 964.81 g/mol, XLogP of 15.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 138729643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).