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

C59H40N2S — CID 171585654

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

4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171585654) 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-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 171585654
• 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-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2c(-c3ccccc3-c3cc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5cccc6ccccc56)c4)nc(-c4ccccc4)n3)cccc21
• InChI: InChI=1S/C59H40N2S/c1-59(2)51-27-12-10-24-49(51)57-48(26-15-28-52(57)59)45-21-8-9-22-46(45)54-36-53(60-58(61-54)38-17-4-3-5-18-38)42-33-40(32-41(34-42)44-25-14-19-37-16-6-7-20-43(37)44)39-30-31-56-50(35-39)47-23-11-13-29-55(47)62-56/h3-36H,1-2H3
• InChIKey: XUWQLOCADUCBQB-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-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine (CID 171585654) is 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine.

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

The canonical SMILES for 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2c(-c3ccccc3-c3cc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5cccc6ccccc56)c4)nc(-c4ccccc4)n3)cccc21.

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

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

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

4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-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-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171585654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).