4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol

C40H25N3O2S — CID 140902835

IUPAC4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol
SMILESOc1ccc2c(sc3ccccc32)c1Oc1nc2c(-c3cccc(-c4nccc5ccccc45)c3)cccc2n1-c1ccccc1
InChIInChI=1S/C40H25N3O2S/c44-34-21-20-32-31-16-6-7-19-35(31)46-39(32)38(34)45-40-42-37-30(17-9-18-33(37)43(40)28-13-2-1-3-14-28)26-11-8-12-27(24-26)36-29-15-5-4-10-25(29)22-23-41-36/h1-24,44H
InChIKeyZZFMXNQXZPIKRO-UHFFFAOYSA-N
MW611.73 g/mol
LogP10.77
Rot. Bonds5

About 4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol

4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol (PubChem CID 140902835) has the molecular formula C40H25N3O2S and a molecular weight of 611.73 g/mol. Its IUPAC name is 4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol.

Molecular Properties

Compound Name4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol
PubChem CID140902835
Molecular FormulaC40H25N3O2S
Molecular Weight611.73 g/mol
Exact Mass611.17
IUPAC Name4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol
SMILESOc1ccc2c(sc3ccccc32)c1Oc1nc2c(-c3cccc(-c4nccc5ccccc45)c3)cccc2n1-c1ccccc1
InChIInChI=1S/C40H25N3O2S/c44-34-21-20-32-31-16-6-7-19-35(31)46-39(32)38(34)45-40-42-37-30(17-9-18-33(37)43(40)28-13-2-1-3-14-28)26-11-8-12-27(24-26)36-29-15-5-4-10-25(29)22-23-41-36/h1-24,44H
InChIKeyZZFMXNQXZPIKRO-UHFFFAOYSA-N
XLogP10.77
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.73
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
CID 129123162
2-[4-(3-isoquinolin-1-yl-5-phenylbenzene-2-id-1-yl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol;2-[4-(3-isoquinolin-3-yl-5-phenylbenzene-2-id-1-yl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol;2-[1-phenyl-4-(3-pyridin-2-yl-2H-naphthalen-2-id-1-yl)benzimidazol-2-yl]oxydibenzothiophen-3-ol;2-[1-phenyl-4-(4-pyridin-2-yl-3H-naphthalen-3-id-2-yl)benzimidazol-2-yl]oxydibenzothiophen-3-ol;platinum
CID 158067369
2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
CID 140831944
3-dibenzothiophen-4-yl-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;2-(9-phenylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 158689854
9-[3-[3-(3-isoquinolin-1-ylphenyl)phenyl]-5-phenylphenyl]carbazole
CID 140587089
7-(3-carbazol-9-ylphenyl)-10-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine
CID 89417098
2-[4-(6-dibenzothiophen-4-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 164736793
2-dibenzothiophen-4-yl-9-[4-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-dibenzothiophen-4-yl-9-[4-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 162006588
9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole
CID 118133186
21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 129124530
9-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]carbazole
CID 67121574
[3-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]-(3-carbazol-9-ylphenyl)-diphenylsilane
CID 123944245

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol?
The IUPAC name of 4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol (CID 140902835) is 4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol.
What is the SMILES notation for 4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol?
The canonical SMILES for 4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol is Oc1ccc2c(sc3ccccc32)c1Oc1nc2c(-c3cccc(-c4nccc5ccccc45)c3)cccc2n1-c1ccccc1.
What is the InChIKey of 4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol?
The InChIKey is ZZFMXNQXZPIKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3O2S/c44-34-21-20-32-31-16-6-7-19-35(31)46-39(32)38(34)45-40-42-37-30(17-9-18-33(37)43(40)28-13-2-1-3-14-28)26-11-8-12-27(24-26)36-29-15-5-4-10-25(29)22-23-41-36/h1-24,44H.
What are the key properties of 4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol?
4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol has a molecular weight of 611.73 g/mol, XLogP of 10.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-isoquinolin-1-ylphenyl)-1-phenylbenzimidazol-2-yl]oxydibenzothiophen-3-ol is sourced from PubChem (CID 140902835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).