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

C41H25N5S — CID 168746133

IUPAC1-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5cnc(-c6nccc7c6sc6ccccc67)cc5c4)c3)n2)cc1
InChIInChI=1S/C41H25N5S/c1-3-10-26(11-4-1)39-44-40(27-12-5-2-6-13-27)46-41(45-39)30-15-9-14-28(22-30)29-18-19-31-25-43-35(24-32(31)23-29)37-38-34(20-21-42-37)33-16-7-8-17-36(33)47-38/h1-25H
InChIKeyUYUQYRLOZOQEAO-UHFFFAOYSA-N
MW619.75 g/mol
LogP10.52
Rot. Bonds5

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

1-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 168746133) has the molecular formula C41H25N5S and a molecular weight of 619.75 g/mol. Its IUPAC name is 1-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID168746133
Molecular FormulaC41H25N5S
Molecular Weight619.75 g/mol
Exact Mass619.18
IUPAC Name1-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5cnc(-c6nccc7c6sc6ccccc67)cc5c4)c3)n2)cc1
InChIInChI=1S/C41H25N5S/c1-3-10-26(11-4-1)39-44-40(27-12-5-2-6-13-27)46-41(45-39)30-15-9-14-28(22-30)29-18-19-31-25-43-35(24-32(31)23-29)37-38-34(20-21-42-37)33-16-7-8-17-36(33)47-38/h1-25H
InChIKeyUYUQYRLOZOQEAO-UHFFFAOYSA-N
XLogP10.52
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 122679618
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-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396
2-dibenzothiophen-4-yl-4-[4-(7-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441660
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442046
2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442031
3-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenylisoquinoline
CID 174301974
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441895
1-naphthalen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 176651602
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzothiolo[2,3-c]pyridine (CID 168746133) is 1-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzothiolo[2,3-c]pyridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5cnc(-c6nccc7c6sc6ccccc67)cc5c4)c3)n2)cc1.
What is the InChIKey of 1-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is UYUQYRLOZOQEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5S/c1-3-10-26(11-4-1)39-44-40(27-12-5-2-6-13-27)46-41(45-39)30-15-9-14-28(22-30)29-18-19-31-25-43-35(24-32(31)23-29)37-38-34(20-21-42-37)33-16-7-8-17-36(33)47-38/h1-25H.
What are the key properties of 1-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzothiolo[2,3-c]pyridine?
1-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 619.75 g/mol, XLogP of 10.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 168746133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).