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

C40H24N6S — CID 168746965

IUPAC2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5nc4-c4ccc5c(n4)sc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C40H24N6S/c1-3-11-26(12-4-1)37-44-38(27-13-5-2-6-14-27)46-39(45-37)28-21-19-25(20-22-28)35-36(42-32-17-9-8-16-31(32)41-35)33-24-23-30-29-15-7-10-18-34(29)47-40(30)43-33/h1-24H
InChIKeyNUFVYFOTTZSRPZ-UHFFFAOYSA-N
MW620.74 g/mol
LogP9.91
Rot. Bonds5

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

2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]pyridine (PubChem CID 168746965) has the molecular formula C40H24N6S and a molecular weight of 620.74 g/mol. Its IUPAC name is 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]pyridine
PubChem CID168746965
Molecular FormulaC40H24N6S
Molecular Weight620.74 g/mol
Exact Mass620.18
IUPAC Name2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5nc4-c4ccc5c(n4)sc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C40H24N6S/c1-3-11-26(12-4-1)37-44-38(27-13-5-2-6-14-27)46-39(45-37)28-21-19-25(20-22-28)35-36(42-32-17-9-8-16-31(32)41-35)33-24-23-30-29-15-7-10-18-34(29)47-40(30)43-33/h1-24H
InChIKeyNUFVYFOTTZSRPZ-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

Analyze 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]pyridine with MolForge

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Related Compounds

3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[3,2-c]pyridine
CID 168745712
2-quinoxalin-2-yl-[1]benzothiolo[2,3-b]pyridine
CID 168746424
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)quinoxaline
CID 156561648
2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-8-yl]-[1]benzothiolo[2,3-b]pyridine
CID 168745843
14-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-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 129123355
2-[7-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192093
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
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145067398
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
14-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-15-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 129123339

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]pyridine (CID 168746965) is 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]pyridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5nc4-c4ccc5c(n4)sc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is NUFVYFOTTZSRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6S/c1-3-11-26(12-4-1)37-44-38(27-13-5-2-6-14-27)46-39(45-37)28-21-19-25(20-22-28)35-36(42-32-17-9-8-16-31(32)41-35)33-24-23-30-29-15-7-10-18-34(29)47-40(30)43-33/h1-24H.
What are the key properties of 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]pyridine?
2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]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 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxalin-2-yl]-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 168746965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).