2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C28H15ClN2S2 — CID 170529260

IUPAC2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2cccc3c2sc2ccccc23)c2sc3ccc(-c4ccccc4)cc3c2n1
InChIInChI=1S/C28H15ClN2S2/c29-28-30-24(20-11-6-10-19-18-9-4-5-12-22(18)32-26(19)20)27-25(31-28)21-15-17(13-14-23(21)33-27)16-7-2-1-3-8-16/h1-15H
InChIKeyVKXHXVAWGCMKKK-UHFFFAOYSA-N
MW479.03 g/mol
LogP9.20
Rot. Bonds2

About 2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170529260) has the molecular formula C28H15ClN2S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is 2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170529260
Molecular FormulaC28H15ClN2S2
Molecular Weight479.03 g/mol
Exact Mass478.04
IUPAC Name2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2cccc3c2sc2ccccc23)c2sc3ccc(-c4ccccc4)cc3c2n1
InChIInChI=1S/C28H15ClN2S2/c29-28-30-24(20-11-6-10-19-18-9-4-5-12-22(18)32-26(19)20)27-25(31-28)21-15-17(13-14-23(21)33-27)16-7-2-1-3-8-16/h1-15H
InChIKeyVKXHXVAWGCMKKK-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-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 118544011
2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163273059
2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118544075
2-chloro-4-(4-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828340
8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 129291457
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 122679618
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 121261293
2-dibenzothiophen-4-yl-4-phenyl-6-[2-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155763972
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 155329887
4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline
CID 90076337

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 170529260) is 2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine is Clc1nc(-c2cccc3c2sc2ccccc23)c2sc3ccc(-c4ccccc4)cc3c2n1.
What is the InChIKey of 2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is VKXHXVAWGCMKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15ClN2S2/c29-28-30-24(20-11-6-10-19-18-9-4-5-12-22(18)32-26(19)20)27-25(31-28)21-15-17(13-14-23(21)33-27)16-7-2-1-3-8-16/h1-15H.
What are the key properties of 2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]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-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170529260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).