4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine

C55H38N2S — CID 171582951

About 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine

4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171582951) has the molecular formula C55H38N2S and a molecular weight of 758.99 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
• PubChem CID: 171582951
• Molecular Formula: C55H38N2S
• Molecular Weight: 758.99 g/mol
• Exact Mass: 758.28
• IUPAC Name: 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5cccc(-c6ccccc6)c5)cc(-c5ccc6sc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C55H38N2S/c1-55(2)48-22-11-9-20-44(48)45-26-24-40(33-49(45)55)50-34-51(57-54(56-50)36-16-7-4-8-17-36)43-30-41(38-19-13-18-37(28-38)35-14-5-3-6-15-35)29-42(31-43)39-25-27-53-47(32-39)46-21-10-12-23-52(46)58-53/h3-34H,1-2H3
• InChIKey: BSKQWSXVGZLWDI-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.99
LogP ≤ 5	15.15
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-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine?

The IUPAC name of 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine (CID 171582951) is 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine.

What is the SMILES notation for 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine?

The canonical SMILES for 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5cccc(-c6ccccc6)c5)cc(-c5ccc6sc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)cc21.

What is the InChIKey of 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine?

The InChIKey is BSKQWSXVGZLWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2S/c1-55(2)48-22-11-9-20-44(48)45-26-24-40(33-49(45)55)50-34-51(57-54(56-50)36-16-7-4-8-17-36)43-30-41(38-19-13-18-37(28-38)35-14-5-3-6-15-35)29-42(31-43)39-25-27-53-47(32-39)46-21-10-12-23-52(46)58-53/h3-34H,1-2H3.

What are the key properties of 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine?

4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine has a molecular weight of 758.99 g/mol, XLogP of 15.15, 6 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-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171582951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).