6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline

C49H31N3S — CID 158226207

IUPAC6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2cccc(-c3ccc4nc(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)c5sc6ccccc6c5c4c3)c2)cc1
InChIInChI=1S/C49H31N3S/c1-4-14-32(15-5-1)35-20-12-21-36(28-35)37-26-27-42-41(30-37)46-40-24-10-11-25-45(40)53-48(46)47(50-42)38-22-13-23-39(29-38)49-51-43(33-16-6-2-7-17-33)31-44(52-49)34-18-8-3-9-19-34/h1-31H
InChIKeyLDBVLNIOGRHDRJ-UHFFFAOYSA-N
MW693.88 g/mol
LogP13.39
Rot. Bonds6

About 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline

6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline (PubChem CID 158226207) has the molecular formula C49H31N3S and a molecular weight of 693.88 g/mol. Its IUPAC name is 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
PubChem CID158226207
Molecular FormulaC49H31N3S
Molecular Weight693.88 g/mol
Exact Mass693.22
IUPAC Name6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2cccc(-c3ccc4nc(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)c5sc6ccccc6c5c4c3)c2)cc1
InChIInChI=1S/C49H31N3S/c1-4-14-32(15-5-1)35-20-12-21-36(28-35)37-26-27-42-41(30-37)46-40-24-10-11-25-45(40)53-48(46)47(50-42)38-22-13-23-39(29-38)49-51-43(33-16-6-2-7-17-33)31-44(52-49)34-18-8-3-9-19-34/h1-31H
InChIKeyLDBVLNIOGRHDRJ-UHFFFAOYSA-N
XLogP13.39
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline with MolForge

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Related Compounds

6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 157492373
6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159603642
2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 161198535
11-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 162703489
6-[3-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1-phenyl-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 160744200
6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085889
6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129085986
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 157135780
6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 146489521
2-(4-dibenzofuran-1-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 159145232
11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 162703490

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline (CID 158226207) is 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2cccc(-c3ccc4nc(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)c5sc6ccccc6c5c4c3)c2)cc1.
What is the InChIKey of 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is LDBVLNIOGRHDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3S/c1-4-14-32(15-5-1)35-20-12-21-36(28-35)37-26-27-42-41(30-37)46-40-24-10-11-25-45(40)53-48(46)47(50-42)38-22-13-23-39(29-38)49-51-43(33-16-6-2-7-17-33)31-44(52-49)34-18-8-3-9-19-34/h1-31H.
What are the key properties of 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline?
6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 693.88 g/mol, XLogP of 13.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 158226207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).