2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine

C35H21N5S — CID 168745908

IUPAC2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4cc(-c5ccc6sc7ccccc7c6n5)ncc34)n2)cc1
InChIInChI=1S/C35H21N5S/c1-3-10-22(11-4-1)33-38-34(23-12-5-2-6-13-23)40-35(39-33)25-16-9-14-24-20-29(36-21-27(24)25)28-18-19-31-32(37-28)26-15-7-8-17-30(26)41-31/h1-21H
InChIKeyQAFDANXAEGQLRX-UHFFFAOYSA-N
MW543.66 g/mol
LogP8.85
Rot. Bonds4

About 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine

2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine (PubChem CID 168745908) has the molecular formula C35H21N5S and a molecular weight of 543.66 g/mol. Its IUPAC name is 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine
PubChem CID168745908
Molecular FormulaC35H21N5S
Molecular Weight543.66 g/mol
Exact Mass543.15
IUPAC Name2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4cc(-c5ccc6sc7ccccc7c6n5)ncc34)n2)cc1
InChIInChI=1S/C35H21N5S/c1-3-10-22(11-4-1)33-38-34(23-12-5-2-6-13-23)40-35(39-33)25-16-9-14-24-20-29(36-21-27(24)25)28-18-19-31-32(37-28)26-15-7-8-17-30(26)41-31/h1-21H
InChIKeyQAFDANXAEGQLRX-UHFFFAOYSA-N
XLogP8.85
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine with MolForge

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Related Compounds

2-phenyl-[1]benzothiolo[3,2-b]pyridine
CID 69206815
2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine
CID 168745760
2-naphtho[2,1-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 155474127
2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 168795993
2-dibenzothiophen-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050063
2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 172509591
2-naphtho[1,2-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 146658673
2-[3,5-di(dibenzothiophen-3-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 163752158
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-quinolin-2-yl-[1]benzothiolo[3,2-b]pyridine
CID 168747123
2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-8-yl]-[1]benzothiolo[2,3-b]pyridine
CID 168745843
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 146980684

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine (CID 168745908) is 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4cc(-c5ccc6sc7ccccc7c6n5)ncc34)n2)cc1.
What is the InChIKey of 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is QAFDANXAEGQLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N5S/c1-3-10-22(11-4-1)33-38-34(23-12-5-2-6-13-23)40-35(39-33)25-16-9-14-24-20-29(36-21-27(24)25)28-18-19-31-32(37-28)26-15-7-8-17-30(26)41-31/h1-21H.
What are the key properties of 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine?
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 543.66 g/mol, XLogP of 8.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 168745908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).