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

C61H42N2S — CID 171585198

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

4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171585198) has the molecular formula C61H42N2S and a molecular weight of 835.09 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 171585198
• Molecular Formula: C61H42N2S
• Molecular Weight: 835.09 g/mol
• Exact Mass: 834.31
• IUPAC Name: 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccccc3-c3cc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccccc5-c5ccccc5)c4)nc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C61H42N2S/c1-61(2)54-27-15-13-24-49(54)50-31-29-42(37-55(50)61)47-22-11-12-25-51(47)57-38-56(62-60(63-57)40-19-7-4-8-20-40)45-34-43(41-30-32-59-53(36-41)52-26-14-16-28-58(52)64-59)33-44(35-45)48-23-10-9-21-46(48)39-17-5-3-6-18-39/h3-38H,1-2H3
• InChIKey: KNWNGSLXRKXREC-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-2-yl-5-(2-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine (CID 171585198) is 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

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

The canonical SMILES for 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccccc3-c3cc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccccc5-c5ccccc5)c4)nc(-c4ccccc4)n3)cc21.

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

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

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

4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-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-2-yl-5-(2-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171585198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).