4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

C52H37N3 — CID 146632378

About 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 146632378) has the molecular formula C52H37N3 and a molecular weight of 703.89 g/mol. Its IUPAC name is 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 146632378
• Molecular Formula: C52H37N3
• Molecular Weight: 703.89 g/mol
• Exact Mass: 703.30
• IUPAC Name: 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
• SMILES: CC1(C)c2cc(-c3cccc(-c4cccc(-c5cc(-c6ccc(-c7cccnc7)cc6)nc(-c6ccccc6)n5)c4)c3)ccc2-c2ccc3ccccc3c21
• InChI: InChI=1S/C52H37N3/c1-52(2)47-31-41(25-26-45(47)46-27-24-35-11-6-7-19-44(35)50(46)52)39-15-8-14-38(29-39)40-16-9-17-42(30-40)49-32-48(54-51(55-49)37-12-4-3-5-13-37)36-22-20-34(21-23-36)43-18-10-28-53-33-43/h3-33H,1-2H3
• InChIKey: QOYQMGBHDFIWTD-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.89
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 146632378) is 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is CC1(C)c2cc(-c3cccc(-c4cccc(-c5cc(-c6ccc(-c7cccnc7)cc6)nc(-c6ccccc6)n5)c4)c3)ccc2-c2ccc3ccccc3c21.

What is the InChIKey of 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is QOYQMGBHDFIWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3/c1-52(2)47-31-41(25-26-45(47)46-27-24-35-11-6-7-19-44(35)50(46)52)39-15-8-14-38(29-39)40-16-9-17-42(30-40)49-32-48(54-51(55-49)37-12-4-3-5-13-37)36-22-20-34(21-23-36)43-18-10-28-53-33-43/h3-33H,1-2H3.

What are the key properties of 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 703.89 g/mol, XLogP of 13.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 146632378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).