4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine

C42H26N2S2 — CID 146186804

IUPAC4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccccc2-c2cc(-c3ccc(-c4cc5ccccc5s4)cc3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C42H26N2S2/c1-2-10-27(11-3-1)32-13-5-6-14-33(32)37-26-36(28-18-20-29(21-19-28)40-24-30-12-4-8-16-38(30)45-40)43-42(44-37)31-22-23-35-34-15-7-9-17-39(34)46-41(35)25-31/h1-26H
InChIKeyORCDZIBQIPIUMT-UHFFFAOYSA-N
MW622.82 g/mol
LogP12.39
Rot. Bonds5

About 4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine

4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine (PubChem CID 146186804) has the molecular formula C42H26N2S2 and a molecular weight of 622.82 g/mol. Its IUPAC name is 4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine
PubChem CID146186804
Molecular FormulaC42H26N2S2
Molecular Weight622.82 g/mol
Exact Mass622.15
IUPAC Name4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccccc2-c2cc(-c3ccc(-c4cc5ccccc5s4)cc3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1
InChIInChI=1S/C42H26N2S2/c1-2-10-27(11-3-1)32-13-5-6-14-33(32)37-26-36(28-18-20-29(21-19-28)40-24-30-12-4-8-16-38(30)45-40)43-42(44-37)31-22-23-35-34-15-7-9-17-39(34)46-41(35)25-31/h1-26H
InChIKeyORCDZIBQIPIUMT-UHFFFAOYSA-N
XLogP12.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.82
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine
CID 166850989
2-(1-benzothiophen-2-yl)-4-dibenzothiophen-3-yl-6-(2-phenylphenyl)-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4-(4-naphthalen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 157358574
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171584456
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine
CID 167349464
2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine
CID 138600345
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
2-[7-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192093
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 146669978

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine?
The IUPAC name of 4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine (CID 146186804) is 4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine is c1ccc(-c2ccccc2-c2cc(-c3ccc(-c4cc5ccccc5s4)cc3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1.
What is the InChIKey of 4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine?
The InChIKey is ORCDZIBQIPIUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2S2/c1-2-10-27(11-3-1)32-13-5-6-14-33(32)37-26-36(28-18-20-29(21-19-28)40-24-30-12-4-8-16-38(30)45-40)43-42(44-37)31-22-23-35-34-15-7-9-17-39(34)46-41(35)25-31/h1-26H.
What are the key properties of 4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine?
4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine has a molecular weight of 622.82 g/mol, XLogP of 12.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzothiophen-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 146186804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).