9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole

C55H38F3N3 — CID 160846045

About 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole

9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole (PubChem CID 160846045) has the molecular formula C55H38F3N3 and a molecular weight of 797.92 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole
• PubChem CID: 160846045
• Molecular Formula: C55H38F3N3
• Molecular Weight: 797.92 g/mol
• Exact Mass: 797.30
• IUPAC Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole
• SMILES: Cc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C(F)(F)F)cc3)c2-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)cc1
• InChI: InChI=1S/C55H38F3N3/c1-35-20-22-37(23-21-35)46-32-43(50-34-49(39-13-5-3-6-14-39)59-54(60-50)40-15-7-4-8-16-40)33-47(38-24-27-44(28-25-38)55(56,57)58)53(46)61-51-19-10-9-18-45(51)48-31-42(26-29-52(48)61)41-17-11-12-36(2)30-41/h3-34H,1-2H3
• InChIKey: MRRIOEWSLVCKLS-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.92
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole?

The IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole (CID 160846045) is 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole.

What is the SMILES notation for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole?

The canonical SMILES for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole is Cc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C(F)(F)F)cc3)c2-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)cc1.

What is the InChIKey of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole?

The InChIKey is MRRIOEWSLVCKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38F3N3/c1-35-20-22-37(23-21-35)46-32-43(50-34-49(39-13-5-3-6-14-39)59-54(60-50)40-15-7-4-8-16-40)33-47(38-24-27-44(28-25-38)55(56,57)58)53(46)61-51-19-10-9-18-45(51)48-31-42(26-29-52(48)61)41-17-11-12-36(2)30-41/h3-34H,1-2H3.

What are the key properties of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole?

9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole has a molecular weight of 797.92 g/mol, XLogP of 15.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(3-methylphenyl)carbazole is sourced from PubChem (CID 160846045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).