9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole

C50H34F6N4 — CID 162611758

About 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole

9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole (PubChem CID 162611758) has the molecular formula C50H34F6N4 and a molecular weight of 804.84 g/mol. Its IUPAC name is 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole
• PubChem CID: 162611758
• Molecular Formula: C50H34F6N4
• Molecular Weight: 804.84 g/mol
• Exact Mass: 804.27
• IUPAC Name: 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole
• SMILES: Cc1cc(C)c(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C)c1
• InChI: InChI=1S/C50H34F6N4/c1-29-24-30(2)45(31(3)25-29)35-19-21-39-38-16-10-11-17-42(38)60(43(39)27-35)44-26-34(37-23-20-36(49(51,52)53)28-41(37)50(54,55)56)18-22-40(44)48-58-46(32-12-6-4-7-13-32)57-47(59-48)33-14-8-5-9-15-33/h4-28H,1-3H3
• InChIKey: WJYIANFQHFOHDH-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.84
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole (CID 162611758) is 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole.

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

The canonical SMILES for 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole is Cc1cc(C)c(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C)c1.

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

The InChIKey is WJYIANFQHFOHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34F6N4/c1-29-24-30(2)45(31(3)25-29)35-19-21-39-38-16-10-11-17-42(38)60(43(39)27-35)44-26-34(37-23-20-36(49(51,52)53)28-41(37)50(54,55)56)18-22-40(44)48-58-46(32-12-6-4-7-13-32)57-47(59-48)33-14-8-5-9-15-33/h4-28H,1-3H3.

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

9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole has a molecular weight of 804.84 g/mol, XLogP of 14.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole is sourced from PubChem (CID 162611758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).