2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine

C28H18N2S — CID 155079114

IUPAC2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3ccnc(-c4cccc5c4sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C28H18N2S/c1-2-7-19(8-3-1)20-13-15-21(16-14-20)25-17-18-29-28(30-25)24-11-6-10-23-22-9-4-5-12-26(22)31-27(23)24/h1-18H
InChIKeyZCWFOMXZMBLUTI-UHFFFAOYSA-N
MW414.53 g/mol
LogP7.85
Rot. Bonds3

About 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine

2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine (PubChem CID 155079114) has the molecular formula C28H18N2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine
PubChem CID155079114
Molecular FormulaC28H18N2S
Molecular Weight414.53 g/mol
Exact Mass414.12
IUPAC Name2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3ccnc(-c4cccc5c4sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C28H18N2S/c1-2-7-19(8-3-1)20-13-15-21(16-14-20)25-17-18-29-28(30-25)24-11-6-10-23-22-9-4-5-12-26(22)31-27(23)24/h1-18H
InChIKeyZCWFOMXZMBLUTI-UHFFFAOYSA-N
XLogP7.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 155079127
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
2-dibenzothiophen-4-yl-4-(2-dibenzothiophen-4-yl-3-pyridinyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 163566700
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261959
2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 177112658
N-[4-(6-dibenzothiophen-4-yl-2-pyridinyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121261358
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 130262550
4-dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyrimidine
CID 155078239
4,6-di(dibenzothiophen-4-yl)-2-[4-phenyl-2-(3-phenylphenyl)phenyl]pyrimidine
CID 167349703

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine?
The IUPAC name of 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine (CID 155079114) is 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3ccnc(-c4cccc5c4sc4ccccc45)n3)cc2)cc1.
What is the InChIKey of 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine?
The InChIKey is ZCWFOMXZMBLUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2S/c1-2-7-19(8-3-1)20-13-15-21(16-14-20)25-17-18-29-28(30-25)24-11-6-10-23-22-9-4-5-12-26(22)31-27(23)24/h1-18H.
What are the key properties of 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine?
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine has a molecular weight of 414.53 g/mol, XLogP of 7.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 155079114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).