5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol

C35H24N2O2S — CID 138576034

IUPAC5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol
SMILESCOc1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccccc4)n3)c2)cc1O
InChIInChI=1S/C35H24N2O2S/c1-39-32-17-15-24(19-31(32)38)23-10-7-11-25(18-23)29-21-30(37-35(36-29)22-8-3-2-4-9-22)26-14-16-28-27-12-5-6-13-33(27)40-34(28)20-26/h2-21,38H,1H3
InChIKeyLIOPPMBYUPTBPU-UHFFFAOYSA-N
MW536.66 g/mol
LogP9.23
Rot. Bonds5

About 5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol

5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol (PubChem CID 138576034) has the molecular formula C35H24N2O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is 5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol
PubChem CID138576034
Molecular FormulaC35H24N2O2S
Molecular Weight536.66 g/mol
Exact Mass536.16
IUPAC Name5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol
SMILESCOc1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccccc4)n3)c2)cc1O
InChIInChI=1S/C35H24N2O2S/c1-39-32-17-15-24(19-31(32)38)23-10-7-11-25(18-23)29-21-30(37-35(36-29)22-8-3-2-4-9-22)26-14-16-28-27-12-5-6-13-33(27)40-34(28)20-26/h2-21,38H,1H3
InChIKeyLIOPPMBYUPTBPU-UHFFFAOYSA-N
XLogP9.23
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712
2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 138613719
4,6-di(dibenzothiophen-3-yl)-2-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)pyrimidine
CID 160702038
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine
CID 171584218
4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine
CID 148962939
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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol?
The IUPAC name of 5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol (CID 138576034) is 5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol.
What is the SMILES notation for 5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol?
The canonical SMILES for 5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol is COc1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccccc4)n3)c2)cc1O.
What is the InChIKey of 5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol?
The InChIKey is LIOPPMBYUPTBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2O2S/c1-39-32-17-15-24(19-31(32)38)23-10-7-11-25(18-23)29-21-30(37-35(36-29)22-8-3-2-4-9-22)26-14-16-28-27-12-5-6-13-33(27)40-34(28)20-26/h2-21,38H,1H3.
What are the key properties of 5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol?
5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol has a molecular weight of 536.66 g/mol, XLogP of 9.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-2-methoxyphenol is sourced from PubChem (CID 138576034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).