2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C28H17BrN2S — CID 134182667

IUPAC2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESBrc1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)c1
InChIInChI=1S/C28H17BrN2S/c29-22-16-20(18-9-3-1-4-10-18)15-21(17-22)28-30-25(19-11-5-2-6-12-19)27-26(31-28)23-13-7-8-14-24(23)32-27/h1-17H
InChIKeyKPERZNSSYHGKFB-UHFFFAOYSA-N
MW493.43 g/mol
LogP8.61
Rot. Bonds3

About 2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 134182667) has the molecular formula C28H17BrN2S and a molecular weight of 493.43 g/mol. Its IUPAC name is 2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID134182667
Molecular FormulaC28H17BrN2S
Molecular Weight493.43 g/mol
Exact Mass492.03
IUPAC Name2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESBrc1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)c1
InChIInChI=1S/C28H17BrN2S/c29-22-16-20(18-9-3-1-4-10-18)15-21(17-22)28-30-25(19-11-5-2-6-12-19)27-26(31-28)23-13-7-8-14-24(23)32-27/h1-17H
InChIKeyKPERZNSSYHGKFB-UHFFFAOYSA-N
XLogP8.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
2-(3-phenylphenyl)-4-[3-[3-[3-phenyl-5-[3-[4-[3-[3-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163725705
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229346
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210532
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 161027703
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 134182667) is 2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is Brc1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)c1.
What is the InChIKey of 2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is KPERZNSSYHGKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrN2S/c29-22-16-20(18-9-3-1-4-10-18)15-21(17-22)28-30-25(19-11-5-2-6-12-19)27-26(31-28)23-13-7-8-14-24(23)32-27/h1-17H.
What are the key properties of 2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 493.43 g/mol, XLogP of 8.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 134182667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).