4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine

C49H34N2S — CID 171583450

About 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine

4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine (PubChem CID 171583450) has the molecular formula C49H34N2S and a molecular weight of 687.92 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine
• PubChem CID: 171583450
• Molecular Formula: C49H34N2S
• Molecular Weight: 687.92 g/mol
• Exact Mass: 687.28
• IUPAC Name: 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)n2)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/i4D,7D,8D,15D,16D
• InChIKey: ZGWUKNWQRPUPTA-BXVVSGDZSA-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-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine?

The IUPAC name of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine (CID 171583450) is 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine.

What is the SMILES notation for 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine?

The canonical SMILES for 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine is [2H]c1c([2H])c([2H])c(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)n2)c([2H])c1[2H].

What is the InChIKey of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine?

The InChIKey is ZGWUKNWQRPUPTA-BXVVSGDZSA-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/i4D,7D,8D,15D,16D.

What are the key properties of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine?

4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine 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-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine is sourced from PubChem (CID 171583450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).