7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine

C41H25N5S — CID 168746356

IUPAC7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)sc4ccnc(-c6nccc7ccccc67)c45)cc3)n2)cc1
InChIInChI=1S/C41H25N5S/c1-3-10-28(11-4-1)39-44-40(29-12-5-2-6-13-29)46-41(45-39)30-17-15-26(16-18-30)31-19-20-33-35(25-31)47-34-22-24-43-38(36(33)34)37-32-14-8-7-9-27(32)21-23-42-37/h1-25H
InChIKeyQMEWRAKAJYBPHY-UHFFFAOYSA-N
MW619.75 g/mol
LogP10.52
Rot. Bonds5

About 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine

7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine (PubChem CID 168746356) has the molecular formula C41H25N5S and a molecular weight of 619.75 g/mol. Its IUPAC name is 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine.

Molecular Properties

Compound Name7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine
PubChem CID168746356
Molecular FormulaC41H25N5S
Molecular Weight619.75 g/mol
Exact Mass619.18
IUPAC Name7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)sc4ccnc(-c6nccc7ccccc67)c45)cc3)n2)cc1
InChIInChI=1S/C41H25N5S/c1-3-10-28(11-4-1)39-44-40(29-12-5-2-6-13-29)46-41(45-39)30-17-15-26(16-18-30)31-19-20-33-35(25-31)47-34-22-24-43-38(36(33)34)37-32-14-8-7-9-27(32)21-23-42-37/h1-25H
InChIKeyQMEWRAKAJYBPHY-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 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine with MolForge

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Related Compounds

2,4-diphenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 154624619
2,4-diphenyl-6-[7-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 169059274
2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine
CID 166042775
2,4-diphenyl-6-[7-[3-(3-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 154624639
2-[7-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 166952939
1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline
CID 163990353
1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline
CID 90401606
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
2-phenanthren-2-yl-4-(9-phenyldibenzothiophen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165094130
2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine
CID 171584499
2-phenyl-4-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170378557

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine (CID 168746356) is 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)sc4ccnc(-c6nccc7ccccc67)c45)cc3)n2)cc1.
What is the InChIKey of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is QMEWRAKAJYBPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5S/c1-3-10-28(11-4-1)39-44-40(29-12-5-2-6-13-29)46-41(45-39)30-17-15-26(16-18-30)31-19-20-33-35(25-31)47-34-22-24-43-38(36(33)34)37-32-14-8-7-9-27(32)21-23-42-37/h1-25H.
What are the key properties of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine?
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-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 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-isoquinolin-1-yl-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 168746356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).