6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol

C41H27NOS — CID 138968605

IUPAC6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol
SMILESOc1c(-c2nc(-c3ccccc3)c(-c3ccccc3)c3ccccc23)c(-c2ccccc2)c(-c2ccccc2)c2ccsc12
InChIInChI=1S/C41H27NOS/c43-40-37(36(29-19-9-3-10-20-29)34(27-15-5-1-6-16-27)33-25-26-44-41(33)40)39-32-24-14-13-23-31(32)35(28-17-7-2-8-18-28)38(42-39)30-21-11-4-12-22-30/h1-26,43H
InChIKeyGBBOGXRMRQLSTK-UHFFFAOYSA-N
MW581.74 g/mol
LogP11.49
Rot. Bonds5

About 6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol

6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol (PubChem CID 138968605) has the molecular formula C41H27NOS and a molecular weight of 581.74 g/mol. Its IUPAC name is 6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol.

Molecular Properties

Compound Name6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol
PubChem CID138968605
Molecular FormulaC41H27NOS
Molecular Weight581.74 g/mol
Exact Mass581.18
IUPAC Name6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol
SMILESOc1c(-c2nc(-c3ccccc3)c(-c3ccccc3)c3ccccc23)c(-c2ccccc2)c(-c2ccccc2)c2ccsc12
InChIInChI=1S/C41H27NOS/c43-40-37(36(29-19-9-3-10-20-29)34(27-15-5-1-6-16-27)33-25-26-44-41(33)40)39-32-24-14-13-23-31(32)35(28-17-7-2-8-18-28)38(42-39)30-21-11-4-12-22-30/h1-26,43H
InChIKeyGBBOGXRMRQLSTK-UHFFFAOYSA-N
XLogP11.49
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 511.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol?
The IUPAC name of 6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol (CID 138968605) is 6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol.
What is the SMILES notation for 6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol?
The canonical SMILES for 6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol is Oc1c(-c2nc(-c3ccccc3)c(-c3ccccc3)c3ccccc23)c(-c2ccccc2)c(-c2ccccc2)c2ccsc12.
What is the InChIKey of 6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol?
The InChIKey is GBBOGXRMRQLSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27NOS/c43-40-37(36(29-19-9-3-10-20-29)34(27-15-5-1-6-16-27)33-25-26-44-41(33)40)39-32-24-14-13-23-31(32)35(28-17-7-2-8-18-28)38(42-39)30-21-11-4-12-22-30/h1-26,43H.
What are the key properties of 6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol?
6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol has a molecular weight of 581.74 g/mol, XLogP of 11.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-diphenylisoquinolin-1-yl)-4,5-diphenyl-1-benzothiophen-7-ol is sourced from PubChem (CID 138968605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).