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

C51H31N3S2 — CID 130263179

IUPAC4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)nc(-c3cccc(-c4ccccn4)c3)n2)cc1
InChIInChI=1S/C51H31N3S2/c1-2-11-32(12-3-1)45-31-46(54-51(53-45)36-14-10-13-35(25-36)44-17-8-9-24-52-44)39-27-37(33-20-22-49-42(29-33)40-15-4-6-18-47(40)55-49)26-38(28-39)34-21-23-50-43(30-34)41-16-5-7-19-48(41)56-50/h1-31H
InChIKeyJYPORPKRCLNWMM-UHFFFAOYSA-N
MW749.96 g/mol
LogP14.61
Rot. Bonds6

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

4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine (PubChem CID 130263179) has the molecular formula C51H31N3S2 and a molecular weight of 749.96 g/mol. Its IUPAC name is 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
PubChem CID130263179
Molecular FormulaC51H31N3S2
Molecular Weight749.96 g/mol
Exact Mass749.20
IUPAC Name4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)nc(-c3cccc(-c4ccccn4)c3)n2)cc1
InChIInChI=1S/C51H31N3S2/c1-2-11-32(12-3-1)45-31-46(54-51(53-45)36-14-10-13-35(25-36)44-17-8-9-24-52-44)39-27-37(33-20-22-49-42(29-33)40-15-4-6-18-47(40)55-49)26-38(28-39)34-21-23-50-43(30-34)41-16-5-7-19-48(41)56-50/h1-31H
InChIKeyJYPORPKRCLNWMM-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-dibenzothiophen-2-yl-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130262859
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine
CID 130262505
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 130263187
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4,6-diphenylpyrimidine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 161455917
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171585058
2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210535
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 171585223
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171583317

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine (CID 130263179) is 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)nc(-c3cccc(-c4ccccn4)c3)n2)cc1.
What is the InChIKey of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is JYPORPKRCLNWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S2/c1-2-11-32(12-3-1)45-31-46(54-51(53-45)36-14-10-13-35(25-36)44-17-8-9-24-52-44)39-27-37(33-20-22-49-42(29-33)40-15-4-6-18-47(40)55-49)26-38(28-39)34-21-23-50-43(30-34)41-16-5-7-19-48(41)56-50/h1-31H.
What are the key properties of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-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 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 130263179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).