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

C53H36N2S — CID 168776821

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

4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine (PubChem CID 168776821) has the molecular formula C53H36N2S and a molecular weight of 732.95 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
• PubChem CID: 168776821
• Molecular Formula: C53H36N2S
• Molecular Weight: 732.95 g/mol
• Exact Mass: 732.26
• IUPAC Name: 4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc(-c5cc(-c6cccc7c6sc6ccccc67)nc(-c6ccccc6)n5)c5ccccc45)c3)cc21
• InChI: InChI=1S/C53H36N2S/c1-53(2)46-24-10-8-20-40(46)41-27-26-35(31-47(41)53)34-16-12-17-36(30-34)37-28-29-42(39-19-7-6-18-38(37)39)48-32-49(55-52(54-48)33-14-4-3-5-15-33)45-23-13-22-44-43-21-9-11-25-50(43)56-51(44)45/h3-32H,1-2H3
• InChIKey: WFCCKYOBBJABHX-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-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine?

The IUPAC name of 4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine (CID 168776821) is 4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine.

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

The canonical SMILES for 4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc(-c5cc(-c6cccc7c6sc6ccccc67)nc(-c6ccccc6)n5)c5ccccc45)c3)cc21.

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

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

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

4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-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-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine is sourced from PubChem (CID 168776821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).