3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine

C40H24N6S — CID 168745712

IUPAC3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5nc4-c4cc5sc6ccccc6c5cn4)cc3)n2)cc1
InChIInChI=1S/C40H24N6S/c1-3-11-26(12-4-1)38-44-39(27-13-5-2-6-14-27)46-40(45-38)28-21-19-25(20-22-28)36-37(43-32-17-9-8-16-31(32)42-36)33-23-35-30(24-41-33)29-15-7-10-18-34(29)47-35/h1-24H
InChIKeyCJCWJIFXPMBLDY-UHFFFAOYSA-N
MW620.74 g/mol
LogP9.91
Rot. Bonds5

About 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine

3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine (PubChem CID 168745712) has the molecular formula C40H24N6S and a molecular weight of 620.74 g/mol. Its IUPAC name is 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine.

Molecular Properties

Compound Name3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine
PubChem CID168745712
Molecular FormulaC40H24N6S
Molecular Weight620.74 g/mol
Exact Mass620.18
IUPAC Name3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5nc4-c4cc5sc6ccccc6c5cn4)cc3)n2)cc1
InChIInChI=1S/C40H24N6S/c1-3-11-26(12-4-1)38-44-39(27-13-5-2-6-14-27)46-40(45-38)28-21-19-25(20-22-28)36-37(43-32-17-9-8-16-31(32)42-36)33-23-35-30(24-41-33)29-15-7-10-18-34(29)47-35/h1-24H
InChIKeyCJCWJIFXPMBLDY-UHFFFAOYSA-N
XLogP9.91
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]pyridine
CID 168746965
2-[7-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192093
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenylquinazoline
CID 155328603
2-(2-dibenzothiophen-3-ylphenyl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146251324
7-dibenzothiophen-2-yl-2,4-diphenylquinazoline;7-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;2-dibenzothiophen-3-yl-3-[4-(3-phenylphenyl)phenyl]quinoxaline
CID 165020673
2-dibenzothiophen-2-yl-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)quinoxaline
CID 156561648
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 138659637
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
7-(3-dibenzothiophen-3-ylphenyl)-2,4-diphenylquinazoline
CID 165028329

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine (CID 168745712) is 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5nc4-c4cc5sc6ccccc6c5cn4)cc3)n2)cc1.
What is the InChIKey of 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is CJCWJIFXPMBLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6S/c1-3-11-26(12-4-1)38-44-39(27-13-5-2-6-14-27)46-40(45-38)28-21-19-25(20-22-28)36-37(43-32-17-9-8-16-31(32)42-36)33-23-35-30(24-41-33)29-15-7-10-18-34(29)47-35/h1-24H.
What are the key properties of 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine?
3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine has a molecular weight of 620.74 g/mol, XLogP of 9.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 168745712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).