4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine

C57H38N2S — CID 171582838

About 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine

4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine (PubChem CID 171582838) has the molecular formula C57H38N2S and a molecular weight of 783.01 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine
• PubChem CID: 171582838
• Molecular Formula: C57H38N2S
• Molecular Weight: 783.01 g/mol
• Exact Mass: 782.28
• IUPAC Name: 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine
• SMILES: CC1(C)c2ccc(-c3cc(-c4cc(-c5ccc6ccccc6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)cc2-c2cc3ccccc3cc21
• InChI: InChI=1S/C57H38N2S/c1-57(2)50-24-22-42(32-47(50)48-30-38-16-8-9-17-39(38)33-51(48)57)52-34-53(59-56(58-52)36-13-4-3-5-14-36)45-28-43(40-21-20-35-12-6-7-15-37(35)26-40)27-44(29-45)41-23-25-55-49(31-41)46-18-10-11-19-54(46)60-55/h3-34H,1-2H3
• InChIKey: GFNKWSCONOMTLY-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.01
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine?

The IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine (CID 171582838) is 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine.

What is the SMILES notation for 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine?

The canonical SMILES for 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine is CC1(C)c2ccc(-c3cc(-c4cc(-c5ccc6ccccc6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)cc2-c2cc3ccccc3cc21.

What is the InChIKey of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine?

The InChIKey is GFNKWSCONOMTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2S/c1-57(2)50-24-22-42(32-47(50)48-30-38-16-8-9-17-39(38)33-51(48)57)52-34-53(59-56(58-52)36-13-4-3-5-14-36)45-28-43(40-21-20-35-12-6-7-15-37(35)26-40)27-44(29-45)41-23-25-55-49(31-41)46-18-10-11-19-54(46)60-55/h3-34H,1-2H3.

What are the key properties of 4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine?

4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine has a molecular weight of 783.01 g/mol, XLogP of 15.79, 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-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171582838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).