2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine

C51H31N3S2 — CID 130262550

IUPAC2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccccn4)cc3)nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C51H31N3S2/c1-2-12-32(13-3-1)45-31-46(34-25-23-33(24-26-34)44-20-8-9-27-52-44)54-51(53-45)37-29-35(38-16-10-18-42-40-14-4-6-21-47(40)55-49(38)42)28-36(30-37)39-17-11-19-43-41-15-5-7-22-48(41)56-50(39)43/h1-31H
InChIKeyMYCNPZXFUCALCM-UHFFFAOYSA-N
MW749.96 g/mol
LogP14.61
Rot. Bonds6

About 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine

2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine (PubChem CID 130262550) has the molecular formula C51H31N3S2 and a molecular weight of 749.96 g/mol. Its IUPAC name is 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
PubChem CID130262550
Molecular FormulaC51H31N3S2
Molecular Weight749.96 g/mol
Exact Mass749.20
IUPAC Name2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccccn4)cc3)nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C51H31N3S2/c1-2-12-32(13-3-1)45-31-46(34-25-23-33(24-26-34)44-20-8-9-27-52-44)54-51(53-45)37-29-35(38-16-10-18-42-40-14-4-6-21-47(40)55-49(38)42)28-36(30-37)39-17-11-19-43-41-15-5-7-22-48(41)56-50(39)43/h1-31H
InChIKeyMYCNPZXFUCALCM-UHFFFAOYSA-N
XLogP14.61
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261959
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 171582614
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 171583138
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine
CID 130262585
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
4-dibenzothiophen-2-yl-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130262859
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130262136
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine (CID 130262550) is 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccccn4)cc3)nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is MYCNPZXFUCALCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S2/c1-2-12-32(13-3-1)45-31-46(34-25-23-33(24-26-34)44-20-8-9-27-52-44)54-51(53-45)37-29-35(38-16-10-18-42-40-14-4-6-21-47(40)55-49(38)42)28-36(30-37)39-17-11-19-43-41-15-5-7-22-48(41)56-50(39)43/h1-31H.
What are the key properties of 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 749.96 g/mol, XLogP of 14.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 130262550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).