4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C53H38N2 — CID 167344555

About 4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 167344555) has the molecular formula C53H38N2 and a molecular weight of 702.90 g/mol. Its IUPAC name is 4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 167344555
• Molecular Formula: C53H38N2
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.30
• IUPAC Name: 4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• SMILES: CC1(C)c2cccc(-c3cccc(-c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)cc4)c3)c2-c2ccc3ccccc3c21
• InChI: InChI=1S/C53H38N2/c1-53(2)47-22-12-21-44(50(47)46-32-31-38-15-9-10-20-45(38)51(46)53)43-19-11-18-42(33-43)37-25-29-40(30-26-37)49-34-48(54-52(55-49)41-16-7-4-8-17-41)39-27-23-36(24-28-39)35-13-5-3-6-14-35/h3-34H,1-2H3
• InChIKey: AKADCFXDAXQIGD-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 167344555) is 4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is CC1(C)c2cccc(-c3cccc(-c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)cc4)c3)c2-c2ccc3ccccc3c21.

What is the InChIKey of 4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The InChIKey is AKADCFXDAXQIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2/c1-53(2)47-22-12-21-44(50(47)46-32-31-38-15-9-10-20-45(38)51(46)53)43-19-11-18-42(33-43)37-25-29-40(30-26-37)49-34-48(54-52(55-49)41-16-7-4-8-17-41)39-27-23-36(24-28-39)35-13-5-3-6-14-35/h3-34H,1-2H3.

What are the key properties of 4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 702.90 g/mol, XLogP of 13.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 167344555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).