4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine

C52H32N2S2 — CID 167349739

IUPAC4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3cccc(-c4ccccc4)c3-c3nc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C52H32N2S2/c1-3-15-33(16-4-1)35-19-11-20-36(31-35)38-24-12-23-37(34-17-5-2-6-18-34)49(38)52-53-45(43-27-13-25-41-39-21-7-9-29-47(39)55-50(41)43)32-46(54-52)44-28-14-26-42-40-22-8-10-30-48(40)56-51(42)44/h1-32H
InChIKeyJTDHXUMCGYJSQW-UHFFFAOYSA-N
MW748.98 g/mol
LogP15.21
Rot. Bonds6

About 4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine

4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine (PubChem CID 167349739) has the molecular formula C52H32N2S2 and a molecular weight of 748.98 g/mol. Its IUPAC name is 4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine
PubChem CID167349739
Molecular FormulaC52H32N2S2
Molecular Weight748.98 g/mol
Exact Mass748.20
IUPAC Name4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3cccc(-c4ccccc4)c3-c3nc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C52H32N2S2/c1-3-15-33(16-4-1)35-19-11-20-36(31-35)38-24-12-23-37(34-17-5-2-6-18-34)49(38)52-53-45(43-27-13-25-41-39-21-7-9-29-47(39)55-50(41)43)32-46(54-52)44-28-14-26-42-40-22-8-10-30-48(40)56-51(42)44/h1-32H
InChIKeyJTDHXUMCGYJSQW-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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Related Compounds

4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine
CID 167349686
4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine
CID 167349340
4,6-di(dibenzothiophen-4-yl)-2-[4-phenyl-2-(3-phenylphenyl)phenyl]pyrimidine
CID 167349703
4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine
CID 165160254
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine
CID 146557844
4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 176632160

Frequently Asked Questions

What is the IUPAC name of 4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine?
The IUPAC name of 4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine (CID 167349739) is 4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine?
The canonical SMILES for 4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine is c1ccc(-c2cccc(-c3cccc(-c4ccccc4)c3-c3nc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)n3)c2)cc1.
What is the InChIKey of 4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine?
The InChIKey is JTDHXUMCGYJSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S2/c1-3-15-33(16-4-1)35-19-11-20-36(31-35)38-24-12-23-37(34-17-5-2-6-18-34)49(38)52-53-45(43-27-13-25-41-39-21-7-9-29-47(39)55-50(41)43)32-46(54-52)44-28-14-26-42-40-22-8-10-30-48(40)56-51(42)44/h1-32H.
What are the key properties of 4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine?
4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]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-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 167349739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).