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

C43H27N3S — CID 168797150

IUPAC2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3)nc(-c3ccc4ccccc4n3)n2)cc1
InChIInChI=1S/C43H27N3S/c1-2-10-29(11-3-1)39-27-40(46-43(45-39)38-25-24-30-12-4-6-18-37(30)44-38)31-22-20-28(21-23-31)32-13-8-14-33(26-32)34-16-9-17-36-35-15-5-7-19-41(35)47-42(34)36/h1-27H
InChIKeyZYJLXGXXHLNRMB-UHFFFAOYSA-N
MW617.78 g/mol
LogP11.73
Rot. Bonds5

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

2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline (PubChem CID 168797150) has the molecular formula C43H27N3S and a molecular weight of 617.78 g/mol. Its IUPAC name is 2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline.

Molecular Properties

Compound Name2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline
PubChem CID168797150
Molecular FormulaC43H27N3S
Molecular Weight617.78 g/mol
Exact Mass617.19
IUPAC Name2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3)nc(-c3ccc4ccccc4n3)n2)cc1
InChIInChI=1S/C43H27N3S/c1-2-10-29(11-3-1)39-27-40(46-43(45-39)38-25-24-30-12-4-6-18-37(30)44-38)31-22-20-28(21-23-31)32-13-8-14-33(26-32)34-16-9-17-36-35-15-5-7-19-41(35)47-42(34)36/h1-27H
InChIKeyZYJLXGXXHLNRMB-UHFFFAOYSA-N
XLogP11.73
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171583119
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171582844
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171582976
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine
CID 146557844
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline
CID 163817234
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline?
The IUPAC name of 2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline (CID 168797150) is 2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline.
What is the SMILES notation for 2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline?
The canonical SMILES for 2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline is c1ccc(-c2cc(-c3ccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3)nc(-c3ccc4ccccc4n3)n2)cc1.
What is the InChIKey of 2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline?
The InChIKey is ZYJLXGXXHLNRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3S/c1-2-10-29(11-3-1)39-27-40(46-43(45-39)38-25-24-30-12-4-6-18-37(30)44-38)31-22-20-28(21-23-31)32-13-8-14-33(26-32)34-16-9-17-36-35-15-5-7-19-41(35)47-42(34)36/h1-27H.
What are the key properties of 2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline?
2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline has a molecular weight of 617.78 g/mol, XLogP of 11.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline is sourced from PubChem (CID 168797150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).