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

C49H34N2S — CID 171583278

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

4-[3-dibenzothiophen-2-yl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171583278) has the molecular formula C49H34N2S and a molecular weight of 687.92 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-2-yl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-dibenzothiophen-2-yl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
• PubChem CID: 171583278
• Molecular Formula: C49H34N2S
• Molecular Weight: 687.92 g/mol
• Exact Mass: 687.28
• IUPAC Name: 4-[3-dibenzothiophen-2-yl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(-c4ccccc4)n3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C49H34N2S/c1-49(2)42-19-11-9-17-38(42)39-23-21-34(29-43(39)49)44-30-45(51-48(50-44)32-15-7-4-8-16-32)37-26-35(31-13-5-3-6-14-31)25-36(27-37)33-22-24-47-41(28-33)40-18-10-12-20-46(40)52-47/h3-30H,1-2H3/i3D,5D,6D,13D,14D
• InChIKey: ZGWUKNWQRPUPTA-XMFIIRDVSA-N
• XLogP: 13.49
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.92
LogP ≤ 5	13.49
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-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine?

The IUPAC name of 4-[3-dibenzothiophen-2-yl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine (CID 171583278) is 4-[3-dibenzothiophen-2-yl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine.

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

The canonical SMILES for 4-[3-dibenzothiophen-2-yl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine is [2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(-c4ccccc4)n3)c2)c([2H])c1[2H].

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

The InChIKey is ZGWUKNWQRPUPTA-XMFIIRDVSA-N. The full InChI is InChI=1S/C49H34N2S/c1-49(2)42-19-11-9-17-38(42)39-23-21-34(29-43(39)49)44-30-45(51-48(50-44)32-15-7-4-8-16-32)37-26-35(31-13-5-3-6-14-31)25-36(27-37)33-22-24-47-41(28-33)40-18-10-12-20-46(40)52-47/h3-30H,1-2H3/i3D,5D,6D,13D,14D.

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

4-[3-dibenzothiophen-2-yl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine has a molecular weight of 687.92 g/mol, XLogP of 13.49, 5 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-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171583278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).