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

C61H42N2S — CID 171585075

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

4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171585075) has the molecular formula C61H42N2S and a molecular weight of 835.09 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 171585075
• Molecular Formula: C61H42N2S
• Molecular Weight: 835.09 g/mol
• Exact Mass: 834.31
• IUPAC Name: 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6ccc7sc8ccccc8c7c6)c5)nc(-c5ccccc5)n4)c3)cc21
• InChI: InChI=1S/C61H42N2S/c1-61(2)54-25-11-9-23-50(54)51-29-27-45(37-55(51)61)42-20-14-22-46(32-42)56-38-57(63-60(62-56)40-17-7-4-8-18-40)49-34-47(43-21-13-19-41(31-43)39-15-5-3-6-16-39)33-48(35-49)44-28-30-59-53(36-44)52-24-10-12-26-58(52)64-59/h3-38H,1-2H3
• InChIKey: YLMMMSKQXMGQKX-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-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine (CID 171585075) is 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

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

The canonical SMILES for 4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6ccc7sc8ccccc8c7c6)c5)nc(-c5ccccc5)n4)c3)cc21.

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

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

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

4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(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-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171585075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).