4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine

C53H36N2S — CID 176794507

About 4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine

4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine (PubChem CID 176794507) has the molecular formula C53H36N2S and a molecular weight of 732.95 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 176794507
• Molecular Formula: C53H36N2S
• Molecular Weight: 732.95 g/mol
• Exact Mass: 732.26
• IUPAC Name: 4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)cccc21
• InChI: InChI=1S/C53H36N2S/c1-53(2)45-24-13-23-42(51(45)44-30-35-16-6-7-17-36(35)31-46(44)53)39-20-8-9-21-40(39)48-32-47(54-52(55-48)33-14-4-3-5-15-33)38-19-12-18-34(28-38)37-26-27-50-43(29-37)41-22-10-11-25-49(41)56-50/h3-32H,1-2H3
• InChIKey: NJJGEBGTEBNETI-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.95
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine (CID 176794507) is 4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine.

What is the SMILES notation for 4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?

The canonical SMILES for 4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)cccc21.

What is the InChIKey of 4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?

The InChIKey is NJJGEBGTEBNETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2S/c1-53(2)45-24-13-23-42(51(45)44-30-35-16-6-7-17-36(35)31-46(44)53)39-20-8-9-21-40(39)48-32-47(54-52(55-48)33-14-4-3-5-15-33)38-19-12-18-34(28-38)37-26-27-50-43(29-37)41-22-10-11-25-49(41)56-50/h3-32H,1-2H3.

What are the key properties of 4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?

4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 732.95 g/mol, XLogP of 14.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 176794507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).