4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine

C29H20N2S — CID 148962939

IUPAC4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine
SMILESCc1cc(-c2ccc(-c3ccc4c(c3)sc3ccccc34)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C29H20N2S/c1-19-17-26(31-29(30-19)22-7-3-2-4-8-22)21-13-11-20(12-14-21)23-15-16-25-24-9-5-6-10-27(24)32-28(25)18-23/h2-18H,1H3
InChIKeyPSEHIERRDAIHHK-UHFFFAOYSA-N
MW428.56 g/mol
LogP8.15
Rot. Bonds3

About 4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine

4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine (PubChem CID 148962939) has the molecular formula C29H20N2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine
PubChem CID148962939
Molecular FormulaC29H20N2S
Molecular Weight428.56 g/mol
Exact Mass428.13
IUPAC Name4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine
SMILESCc1cc(-c2ccc(-c3ccc4c(c3)sc3ccccc34)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C29H20N2S/c1-19-17-26(31-29(30-19)22-7-3-2-4-8-22)21-13-11-20(12-14-21)23-15-16-25-24-9-5-6-10-27(24)32-28(25)18-23/h2-18H,1H3
InChIKeyPSEHIERRDAIHHK-UHFFFAOYSA-N
XLogP8.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 138613719
4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155328614
2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine
CID 148637654
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine
CID 153316115
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171597129
2-dibenzothiophen-3-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 156673310

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine (CID 148962939) is 4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine is Cc1cc(-c2ccc(-c3ccc4c(c3)sc3ccccc34)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine?
The InChIKey is PSEHIERRDAIHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2S/c1-19-17-26(31-29(30-19)22-7-3-2-4-8-22)21-13-11-20(12-14-21)23-15-16-25-24-9-5-6-10-27(24)32-28(25)18-23/h2-18H,1H3.
What are the key properties of 4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine?
4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine has a molecular weight of 428.56 g/mol, XLogP of 8.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine is sourced from PubChem (CID 148962939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).