4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine

C52H34N2S — CID 171584456

IUPAC4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)c3)c2)cc1
InChIInChI=1S/C52H34N2S/c1-4-15-35(16-5-1)38-21-14-22-39(29-38)41-30-42(40-27-28-46-45-24-12-13-26-50(45)55-51(46)33-40)32-43(31-41)49-34-48(37-19-8-3-9-20-37)53-52(54-49)47-25-11-10-23-44(47)36-17-6-2-7-18-36/h1-34H
InChIKeyZVTXXTYQVODEBK-UHFFFAOYSA-N
MW718.93 g/mol
LogP14.51
Rot. Bonds7

About 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine

4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine (PubChem CID 171584456) has the molecular formula C52H34N2S and a molecular weight of 718.93 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
PubChem CID171584456
Molecular FormulaC52H34N2S
Molecular Weight718.93 g/mol
Exact Mass718.24
IUPAC Name4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)c3)c2)cc1
InChIInChI=1S/C52H34N2S/c1-4-15-35(16-5-1)38-21-14-22-39(29-38)41-30-42(40-27-28-46-45-24-12-13-26-50(45)55-51(46)33-40)32-43(31-41)49-34-48(37-19-8-3-9-20-37)53-52(54-49)47-25-11-10-23-44(47)36-17-6-2-7-18-36/h1-34H
InChIKeyZVTXXTYQVODEBK-UHFFFAOYSA-N
XLogP14.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.93
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171585066
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 171584432
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942654
2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942425
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine
CID 171584218
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171582809
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
4,6-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

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine?
The IUPAC name of 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine (CID 171584456) is 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine is c1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)c3)c2)cc1.
What is the InChIKey of 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine?
The InChIKey is ZVTXXTYQVODEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2S/c1-4-15-35(16-5-1)38-21-14-22-39(29-38)41-30-42(40-27-28-46-45-24-12-13-26-50(45)55-51(46)33-40)32-43(31-41)49-34-48(37-19-8-3-9-20-37)53-52(54-49)47-25-11-10-23-44(47)36-17-6-2-7-18-36/h1-34H.
What are the key properties of 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine?
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine has a molecular weight of 718.93 g/mol, XLogP of 14.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 171584456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).