2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine

C28H15ClN2S2 — CID 135383460

IUPAC2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine
SMILESClc1nc(-c2ccc3c(c2)sc2ccccc23)cc(-c2ccc3c(c2)sc2ccccc23)n1
InChIInChI=1S/C28H15ClN2S2/c29-28-30-22(16-9-11-20-18-5-1-3-7-24(18)32-26(20)13-16)15-23(31-28)17-10-12-21-19-6-2-4-8-25(19)33-27(21)14-17/h1-15H
InChIKeyNXIJXSGBDSJTDZ-UHFFFAOYSA-N
MW479.03 g/mol
LogP9.20
Rot. Bonds2

About 2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine

2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine (PubChem CID 135383460) has the molecular formula C28H15ClN2S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is 2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine
PubChem CID135383460
Molecular FormulaC28H15ClN2S2
Molecular Weight479.03 g/mol
Exact Mass478.04
IUPAC Name2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine
SMILESClc1nc(-c2ccc3c(c2)sc2ccccc23)cc(-c2ccc3c(c2)sc2ccccc23)n1
InChIInChI=1S/C28H15ClN2S2/c29-28-30-22(16-9-11-20-18-5-1-3-7-24(18)32-26(20)13-16)15-23(31-28)17-10-12-21-19-6-2-4-8-25(19)33-27(21)14-17/h1-15H
InChIKeyNXIJXSGBDSJTDZ-UHFFFAOYSA-N
XLogP9.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.03
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-6-phenylpyrimidine
CID 155018297
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
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
4-dibenzothiophen-3-yl-2-iodo-6-(2-phenylphenyl)pyrimidine
CID 166850989
2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine
CID 153316115
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4,6-di(dibenzothiophen-3-yl)-2-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)pyrimidine
CID 160702038
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171585066
4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine
CID 138736532
3-dibenzothiophen-3-yl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621539
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine?
The IUPAC name of 2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine (CID 135383460) is 2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine.
What is the SMILES notation for 2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine?
The canonical SMILES for 2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine is Clc1nc(-c2ccc3c(c2)sc2ccccc23)cc(-c2ccc3c(c2)sc2ccccc23)n1.
What is the InChIKey of 2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine?
The InChIKey is NXIJXSGBDSJTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15ClN2S2/c29-28-30-22(16-9-11-20-18-5-1-3-7-24(18)32-26(20)13-16)15-23(31-28)17-10-12-21-19-6-2-4-8-25(19)33-27(21)14-17/h1-15H.
What are the key properties of 2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine?
2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine has a molecular weight of 479.03 g/mol, XLogP of 9.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine is sourced from PubChem (CID 135383460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).