2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine

C27H17N3S — CID 155079127

IUPAC2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2ccc(-c3ccnc(-c4cccc5c4sc4ccccc45)n3)cc2)c1
InChIInChI=1S/C27H17N3S/c1-2-9-25-21(6-1)22-7-3-8-23(26(22)31-25)27-29-16-14-24(30-27)19-12-10-18(11-13-19)20-5-4-15-28-17-20/h1-17H
InChIKeyKCHXSZGPBZBYCU-UHFFFAOYSA-N
MW415.52 g/mol
LogP7.24
Rot. Bonds3

About 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine

2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 155079127) has the molecular formula C27H17N3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID155079127
Molecular FormulaC27H17N3S
Molecular Weight415.52 g/mol
Exact Mass415.11
IUPAC Name2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2ccc(-c3ccnc(-c4cccc5c4sc4ccccc45)n3)cc2)c1
InChIInChI=1S/C27H17N3S/c1-2-9-25-21(6-1)22-7-3-8-23(26(22)31-25)27-29-16-14-24(30-27)19-12-10-18(11-13-19)20-5-4-15-28-17-20/h1-17H
InChIKeyKCHXSZGPBZBYCU-UHFFFAOYSA-N
XLogP7.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine
CID 155079114
4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263534
4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130465763
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130261995
9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 121422984
5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline
CID 153466199
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 155078564
2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 129084345
2-dibenzothiophen-4-yl-4-(2-dibenzothiophen-4-yl-3-pyridinyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 163566700
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine (CID 155079127) is 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine is c1cncc(-c2ccc(-c3ccnc(-c4cccc5c4sc4ccccc45)n3)cc2)c1.
What is the InChIKey of 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is KCHXSZGPBZBYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3S/c1-2-9-25-21(6-1)22-7-3-8-23(26(22)31-25)27-29-16-14-24(30-27)19-12-10-18(11-13-19)20-5-4-15-28-17-20/h1-17H.
What are the key properties of 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine?
2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 415.52 g/mol, XLogP of 7.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-4-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 155079127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).