4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine

C41H28N2S — CID 146557844

IUPAC4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine
SMILESCc1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C41H28N2S/c1-27-20-22-29(23-21-27)41-42-37(32-14-7-12-30(24-32)28-10-3-2-4-11-28)26-38(43-41)33-15-8-13-31(25-33)34-17-9-18-36-35-16-5-6-19-39(35)44-40(34)36/h2-26H,1H3
InChIKeyKJENGCBHCXKLSV-UHFFFAOYSA-N
MW580.76 g/mol
LogP11.49
Rot. Bonds5

About 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine

4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine (PubChem CID 146557844) has the molecular formula C41H28N2S and a molecular weight of 580.76 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine
PubChem CID146557844
Molecular FormulaC41H28N2S
Molecular Weight580.76 g/mol
Exact Mass580.20
IUPAC Name4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine
SMILESCc1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C41H28N2S/c1-27-20-22-29(23-21-27)41-42-37(32-14-7-12-30(24-32)28-10-3-2-4-11-28)26-38(43-41)33-15-8-13-31(25-33)34-17-9-18-36-35-16-5-6-19-39(35)44-40(34)36/h2-26H,1H3
InChIKeyKJENGCBHCXKLSV-UHFFFAOYSA-N
XLogP11.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170201940
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
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171582976
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
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-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261959

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine (CID 146557844) is 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine is Cc1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine?
The InChIKey is KJENGCBHCXKLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2S/c1-27-20-22-29(23-21-27)41-42-37(32-14-7-12-30(24-32)28-10-3-2-4-11-28)26-38(43-41)33-15-8-13-31(25-33)34-17-9-18-36-35-16-5-6-19-39(35)44-40(34)36/h2-26H,1H3.
What are the key properties of 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine?
4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine has a molecular weight of 580.76 g/mol, XLogP of 11.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 146557844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).