5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline

C37H22BrN3S — CID 151431859

IUPAC5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline
SMILESBrc1cc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3)n2)cc(-c2cccc3ncccc23)c1
InChIInChI=1S/C37H22BrN3S/c38-27-19-25(28-11-6-13-32-29(28)12-7-17-39-32)18-26(20-27)34-22-33(40-37(41-34)23-8-2-1-3-9-23)24-15-16-31-30-10-4-5-14-35(30)42-36(31)21-24/h1-22H
InChIKeyPCRDTFYOGQCQMN-UHFFFAOYSA-N
MW620.58 g/mol
LogP10.82
Rot. Bonds4

About 5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline

5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline (PubChem CID 151431859) has the molecular formula C37H22BrN3S and a molecular weight of 620.58 g/mol. Its IUPAC name is 5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline.

Molecular Properties

Compound Name5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline
PubChem CID151431859
Molecular FormulaC37H22BrN3S
Molecular Weight620.58 g/mol
Exact Mass619.07
IUPAC Name5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline
SMILESBrc1cc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3)n2)cc(-c2cccc3ncccc23)c1
InChIInChI=1S/C37H22BrN3S/c38-27-19-25(28-11-6-13-32-29(28)12-7-17-39-32)18-26(20-27)34-22-33(40-37(41-34)23-8-2-1-3-9-23)24-15-16-31-30-10-4-5-14-35(30)42-36(31)21-24/h1-22H
InChIKeyPCRDTFYOGQCQMN-UHFFFAOYSA-N
XLogP10.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.58
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine
CID 171584218
5-[3-bromo-5-[2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]quinoline
CID 155195979
5-[3-bromo-5-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]quinoline
CID 155708548
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
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-(3-bromo-5-pyridin-3-ylphenyl)-6-dibenzothiophen-2-yl-2-phenylpyrimidine
CID 149414750
9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole
CID 151542423
4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine
CID 138600017
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine
CID 130262585
4-[4-[6-(3-bromo-5-quinolin-5-ylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]benzonitrile
CID 155708623

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline?
The IUPAC name of 5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline (CID 151431859) is 5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline.
What is the SMILES notation for 5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline?
The canonical SMILES for 5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline is Brc1cc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3)n2)cc(-c2cccc3ncccc23)c1.
What is the InChIKey of 5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline?
The InChIKey is PCRDTFYOGQCQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22BrN3S/c38-27-19-25(28-11-6-13-32-29(28)12-7-17-39-32)18-26(20-27)34-22-33(40-37(41-34)23-8-2-1-3-9-23)24-15-16-31-30-10-4-5-14-35(30)42-36(31)21-24/h1-22H.
What are the key properties of 5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline?
5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline has a molecular weight of 620.58 g/mol, XLogP of 10.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]quinoline is sourced from PubChem (CID 151431859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).