4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine

C52H32N2S2 — CID 71273286

IUPAC4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)n3)c2)cc1
InChIInChI=1S/C52H32N2S2/c1-2-13-33(14-3-1)34-15-8-20-39(29-34)52-53-46(37-18-9-16-35(30-37)40-23-11-25-44-42-21-4-6-27-48(42)55-50(40)44)32-47(54-52)38-19-10-17-36(31-38)41-24-12-26-45-43-22-5-7-28-49(43)56-51(41)45/h1-32H
InChIKeyFTRAOXJXDKNWRE-UHFFFAOYSA-N
MW748.98 g/mol
LogP15.21
Rot. Bonds6

About 4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine

4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine (PubChem CID 71273286) has the molecular formula C52H32N2S2 and a molecular weight of 748.98 g/mol. Its IUPAC name is 4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine
PubChem CID71273286
Molecular FormulaC52H32N2S2
Molecular Weight748.98 g/mol
Exact Mass748.20
IUPAC Name4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)n3)c2)cc1
InChIInChI=1S/C52H32N2S2/c1-2-13-33(14-3-1)34-15-8-20-39(29-34)52-53-46(37-18-9-16-35(30-37)40-23-11-25-44-42-21-4-6-27-48(42)55-50(40)44)32-47(54-52)38-19-10-17-36(31-38)41-24-12-26-45-43-22-5-7-28-49(43)56-51(41)45/h1-32H
InChIKeyFTRAOXJXDKNWRE-UHFFFAOYSA-N
XLogP15.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.98
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine?
The IUPAC name of 4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine (CID 71273286) is 4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)n3)c2)cc1.
What is the InChIKey of 4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine?
The InChIKey is FTRAOXJXDKNWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S2/c1-2-13-33(14-3-1)34-15-8-20-39(29-34)52-53-46(37-18-9-16-35(30-37)40-23-11-25-44-42-21-4-6-27-48(42)55-50(40)44)32-47(54-52)38-19-10-17-36(31-38)41-24-12-26-45-43-22-5-7-28-49(43)56-51(41)45/h1-32H.
What are the key properties of 4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine?
4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine has a molecular weight of 748.98 g/mol, XLogP of 15.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(3-dibenzothiophen-4-ylphenyl)-2-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 71273286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).