5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole

C57H40F3N3 — CID 158577598

About 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole

5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole (PubChem CID 158577598) has the molecular formula C57H40F3N3 and a molecular weight of 823.96 g/mol. Its IUPAC name is 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
• PubChem CID: 158577598
• Molecular Formula: C57H40F3N3
• Molecular Weight: 823.96 g/mol
• Exact Mass: 823.32
• IUPAC Name: 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
• SMILES: Cc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C(F)(F)F)cc3)c2-n2c3ccccc3c3c4c(ccc32)-c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C57H40F3N3/c1-35-22-24-36(25-23-35)45-32-40(49-34-48(38-14-6-4-7-15-38)61-55(62-49)39-16-8-5-9-17-39)33-46(37-26-28-41(29-27-37)57(58,59)60)54(45)63-50-21-13-11-19-44(50)52-51(63)31-30-43-42-18-10-12-20-47(42)56(2,3)53(43)52/h4-34H,1-3H3
• InChIKey: XBPKAOYXBFASSJ-UHFFFAOYSA-N
• XLogP: 15.54
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.96
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole?

The IUPAC name of 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole (CID 158577598) is 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole.

What is the SMILES notation for 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole?

The canonical SMILES for 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole is Cc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C(F)(F)F)cc3)c2-n2c3ccccc3c3c4c(ccc32)-c2ccccc2C4(C)C)cc1.

What is the InChIKey of 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole?

The InChIKey is XBPKAOYXBFASSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40F3N3/c1-35-22-24-36(25-23-35)45-32-40(49-34-48(38-14-6-4-7-15-38)61-55(62-49)39-16-8-5-9-17-39)33-46(37-26-28-41(29-27-37)57(58,59)60)54(45)63-50-21-13-11-19-44(50)52-51(63)31-30-43-42-18-10-12-20-47(42)56(2,3)53(43)52/h4-34H,1-3H3.

What are the key properties of 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole?

5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole has a molecular weight of 823.96 g/mol, XLogP of 15.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole is sourced from PubChem (CID 158577598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).