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

C36H22N4S — CID 129086167

IUPAC6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C36H22N4S/c1-3-12-23(13-4-1)34-38-35(24-14-5-2-6-15-24)40-36(39-34)26-17-11-16-25(22-26)32-33-31(27-18-7-9-20-29(27)37-32)28-19-8-10-21-30(28)41-33/h1-22H
InChIKeyCIYDZPVDRMDBNC-UHFFFAOYSA-N
MW542.67 g/mol
LogP9.46
Rot. Bonds4

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

6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 129086167) has the molecular formula C36H22N4S and a molecular weight of 542.67 g/mol. Its IUPAC name is 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
PubChem CID129086167
Molecular FormulaC36H22N4S
Molecular Weight542.67 g/mol
Exact Mass542.16
IUPAC Name6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C36H22N4S/c1-3-12-23(13-4-1)34-38-35(24-14-5-2-6-15-24)40-36(39-34)26-17-11-16-25(22-26)32-33-31(27-18-7-9-20-29(27)37-32)28-19-8-10-21-30(28)41-33/h1-22H
InChIKeyCIYDZPVDRMDBNC-UHFFFAOYSA-N
XLogP9.46
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 129086167) is 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is CIYDZPVDRMDBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4S/c1-3-12-23(13-4-1)34-38-35(24-14-5-2-6-15-24)40-36(39-34)26-17-11-16-25(22-26)32-33-31(27-18-7-9-20-29(27)37-32)28-19-8-10-21-30(28)41-33/h1-22H.
What are the key properties of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 542.67 g/mol, XLogP of 9.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 129086167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).