4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine

C59H40N2S — CID 171585529

About 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine

4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171585529) has the molecular formula C59H40N2S and a molecular weight of 809.05 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 171585529
• Molecular Formula: C59H40N2S
• Molecular Weight: 809.05 g/mol
• Exact Mass: 808.29
• IUPAC Name: 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5cc(-c6ccc7sc8ccccc8c7c6)cc(-c6cccc7ccccc67)c5)nc(-c5ccccc5)n4)cc3)cc21
• InChI: InChI=1S/C59H40N2S/c1-59(2)52-21-10-8-18-48(52)49-29-27-42(35-53(49)59)37-23-25-39(26-24-37)54-36-55(61-58(60-54)40-14-4-3-5-15-40)45-32-43(31-44(33-45)47-20-12-16-38-13-6-7-17-46(38)47)41-28-30-57-51(34-41)50-19-9-11-22-56(50)62-57/h3-36H,1-2H3
• InChIKey: SZSSLGZZMPBXBT-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.05
LogP ≤ 5	16.31
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-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine (CID 171585529) is 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

What is the SMILES notation for 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

The canonical SMILES for 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5cc(-c6ccc7sc8ccccc8c7c6)cc(-c6cccc7ccccc67)c5)nc(-c5ccccc5)n4)cc3)cc21.

What is the InChIKey of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

The InChIKey is SZSSLGZZMPBXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2S/c1-59(2)52-21-10-8-18-48(52)49-29-27-42(35-53(49)59)37-23-25-39(26-24-37)54-36-55(61-58(60-54)40-14-4-3-5-15-40)45-32-43(31-44(33-45)47-20-12-16-38-13-6-7-17-46(38)47)41-28-30-57-51(34-41)50-19-9-11-22-56(50)62-57/h3-36H,1-2H3.

What are the key properties of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 809.05 g/mol, XLogP of 16.31, 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-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171585529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).