4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine

C38H24N2S2 — CID 130465734

IUPAC4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4cccs4)n3)cc2)cc1
InChIInChI=1S/C38H24N2S2/c1-2-9-25(10-3-1)26-18-20-27(21-19-26)33-24-34(40-38(39-33)36-17-8-22-41-36)29-12-6-11-28(23-29)30-14-7-15-32-31-13-4-5-16-35(31)42-37(30)32/h1-24H
InChIKeyBMAVGVQOVHJHCT-UHFFFAOYSA-N
MW572.76 g/mol
LogP11.24
Rot. Bonds5

About 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine

4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine (PubChem CID 130465734) has the molecular formula C38H24N2S2 and a molecular weight of 572.76 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine
PubChem CID130465734
Molecular FormulaC38H24N2S2
Molecular Weight572.76 g/mol
Exact Mass572.14
IUPAC Name4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4cccs4)n3)cc2)cc1
InChIInChI=1S/C38H24N2S2/c1-2-9-25(10-3-1)26-18-20-27(21-19-26)33-24-34(40-38(39-33)36-17-8-22-41-36)29-12-6-11-28(23-29)30-14-7-15-32-31-13-4-5-16-35(31)42-37(30)32/h1-24H
InChIKeyBMAVGVQOVHJHCT-UHFFFAOYSA-N
XLogP11.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.76
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-(3-thiophen-2-ylphenyl)dibenzothiophene
CID 175696026
4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine
CID 146557844
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130465763
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
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-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171583119
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine (CID 130465734) is 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4cccs4)n3)cc2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine?
The InChIKey is BMAVGVQOVHJHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2S2/c1-2-9-25(10-3-1)26-18-20-27(21-19-26)33-24-34(40-38(39-33)36-17-8-22-41-36)29-12-6-11-28(23-29)30-14-7-15-32-31-13-4-5-16-35(31)42-37(30)32/h1-24H.
What are the key properties of 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine?
4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine has a molecular weight of 572.76 g/mol, XLogP of 11.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-thiophen-2-ylpyrimidine is sourced from PubChem (CID 130465734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).