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

C53H36N2S — CID 168777088

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

4-dibenzothiophen-2-yl-6-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine (PubChem CID 168777088) has the molecular formula C53H36N2S and a molecular weight of 732.95 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-6-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-dibenzothiophen-2-yl-6-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
• PubChem CID: 168777088
• Molecular Formula: C53H36N2S
• Molecular Weight: 732.95 g/mol
• Exact Mass: 732.26
• IUPAC Name: 4-dibenzothiophen-2-yl-6-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccc7sc8ccccc8c7c6)nc(-c6ccccc6)n5)c5ccccc45)cc3)ccc21
• InChI: InChI=1S/C53H36N2S/c1-53(2)46-18-10-8-16-41(46)44-30-36(24-28-47(44)53)33-20-22-34(23-21-33)38-26-27-42(40-15-7-6-14-39(38)40)49-32-48(54-52(55-49)35-12-4-3-5-13-35)37-25-29-51-45(31-37)43-17-9-11-19-50(43)56-51/h3-32H,1-2H3
• InChIKey: XPRRCYNDXVCMMO-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.95
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-dibenzothiophen-2-yl-6-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine (CID 168777088) is 4-dibenzothiophen-2-yl-6-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine.

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

The canonical SMILES for 4-dibenzothiophen-2-yl-6-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccc7sc8ccccc8c7c6)nc(-c6ccccc6)n5)c5ccccc45)cc3)ccc21.

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

The InChIKey is XPRRCYNDXVCMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2S/c1-53(2)46-18-10-8-16-41(46)44-30-36(24-28-47(44)53)33-20-22-34(23-21-33)38-26-27-42(40-15-7-6-14-39(38)40)49-32-48(54-52(55-49)35-12-4-3-5-13-35)37-25-29-51-45(31-37)43-17-9-11-19-50(43)56-51/h3-32H,1-2H3.

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

4-dibenzothiophen-2-yl-6-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine has a molecular weight of 732.95 g/mol, XLogP of 14.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzothiophen-2-yl-6-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine is sourced from PubChem (CID 168777088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).