4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine

C52H37N3 — CID 122431231

About 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine

4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 122431231) has the molecular formula C52H37N3 and a molecular weight of 703.89 g/mol. Its IUPAC name is 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine
• PubChem CID: 122431231
• Molecular Formula: C52H37N3
• Molecular Weight: 703.89 g/mol
• Exact Mass: 703.30
• IUPAC Name: 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2c1cc(-c1cc(-c3ccc(-c4cccnc4)cc3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c1)c1ccccc21
• InChI: InChI=1S/C52H37N3/c1-52(2)46-22-12-11-21-44(46)50-43-20-10-9-19-42(43)45(31-47(50)52)40-28-39(35-25-23-34(24-26-35)38-18-13-27-53-33-38)29-41(30-40)49-32-48(36-14-5-3-6-15-36)54-51(55-49)37-16-7-4-8-17-37/h3-33H,1-2H3
• InChIKey: PSQDKXGHVBCTCV-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-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine (CID 122431231) is 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine?

The canonical SMILES for 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine is CC1(C)c2ccccc2-c2c1cc(-c1cc(-c3ccc(-c4cccnc4)cc3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c1)c1ccccc21.

What is the InChIKey of 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine?

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

What are the key properties of 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine?

4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine 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-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 122431231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).