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

C₆₁H₄₂N₂S — CID 171585418

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

4-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171585418) has the molecular formula C₆₁H₄₂N₂S and a molecular weight of 835.09 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 171585418
• Molecular Formula: C₆₁H₄₂N₂S
• Molecular Weight: 835.09 g/mol
• Exact Mass: 834.31
• IUPAC Name: 4-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2c(-c3ccc(-c4cc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6cccc7c6sc6ccccc67)c5)nc(-c5ccccc5)n4)cc3)cccc21
• InChI: InChI=1S/C61H42N2S/c1-61(2)53-27-11-9-23-52(53)58-48(24-15-28-54(58)61)40-30-32-41(33-31-40)55-38-56(63-60(62-55)42-18-7-4-8-19-42)47-36-45(44-21-13-20-43(34-44)39-16-5-3-6-17-39)35-46(37-47)49-25-14-26-51-50-22-10-12-29-57(50)64-59(49)51/h3-38H,1-2H3
• InChIKey: OROVLVXYAVUURT-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.09
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine (CID 171585418) is 4-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine.

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

The canonical SMILES for 4-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2c(-c3ccc(-c4cc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6cccc7c6sc6ccccc67)c5)nc(-c5ccccc5)n4)cc3)cccc21.

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

The InChIKey is OROVLVXYAVUURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2S/c1-61(2)53-27-11-9-23-52(53)58-48(24-15-28-54(58)61)40-30-32-41(33-31-40)55-38-56(63-60(62-55)42-18-7-4-8-19-42)47-36-45(44-21-13-20-43(34-44)39-16-5-3-6-17-39)35-46(37-47)49-25-14-26-51-50-22-10-12-29-57(50)64-59(49)51/h3-38H,1-2H3.

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

4-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 835.09 g/mol, XLogP of 16.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171585418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171585418 — identifiers, structure, computed properties (public domain)

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