2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline

C35H22N2OS — CID 90297699

IUPAC2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2c(-c3cc4ccccc4o3)nn3c(-c4ccccc4)cc4ccc(-c5cccs5)cc4c23)cc1
InChIInChI=1S/C35H22N2OS/c1-3-10-23(11-4-1)29-21-25-17-18-27(32-16-9-19-39-32)20-28(25)35-33(24-12-5-2-6-13-24)34(36-37(29)35)31-22-26-14-7-8-15-30(26)38-31/h1-22H
InChIKeyFREDGFBJCGXAGJ-UHFFFAOYSA-N
MW518.64 g/mol
LogP9.96
Rot. Bonds4

About 2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline

2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline (PubChem CID 90297699) has the molecular formula C35H22N2OS and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline
PubChem CID90297699
Molecular FormulaC35H22N2OS
Molecular Weight518.64 g/mol
Exact Mass518.15
IUPAC Name2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2c(-c3cc4ccccc4o3)nn3c(-c4ccccc4)cc4ccc(-c5cccs5)cc4c23)cc1
InChIInChI=1S/C35H22N2OS/c1-3-10-23(11-4-1)29-21-25-17-18-27(32-16-9-19-39-32)20-28(25)35-33(24-12-5-2-6-13-24)34(36-37(29)35)31-22-26-14-7-8-15-30(26)38-31/h1-22H
InChIKeyFREDGFBJCGXAGJ-UHFFFAOYSA-N
XLogP9.96
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Dibenzofuran-2-yl-9-fluoro-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 90297772
11-Fluoro-6-(4-methyldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline
CID 171407320
6-(7-Fluorodibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline
CID 171407324
3'-(1-Benzofuran-2-YL)-1',2-diphenyl-5-(thiophen-2-YL)-3,4-dihydro-1'H,2H-3,4'-bipyrazole
CID 3660242
CID 59358649
CID 59358649
CID 59358959
CID 59358959
5-Cyclopropyl-1-phenyl-2-(5-phenylfuran-2-yl)pyrazolo[5,1-a]isoquinoline
CID 90297142
2-Dibenzofuran-2-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 90297239
2-(1-Benzofuran-2-yl)-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline
CID 90297272
2-(1-Benzofuran-2-yl)-1-phenyl-5-(3-phenylnaphthalen-2-yl)pyrazolo[5,1-a]isoquinoline
CID 90297292
5-(Furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline
CID 90297297
2-(1-Benzothiophen-2-yl)-5-(furan-2-yl)-1-naphthalen-2-ylpyrazolo[5,1-a]isoquinoline
CID 90297298

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline (CID 90297699) is 2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2c(-c3cc4ccccc4o3)nn3c(-c4ccccc4)cc4ccc(-c5cccs5)cc4c23)cc1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline?
The InChIKey is FREDGFBJCGXAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N2OS/c1-3-10-23(11-4-1)29-21-25-17-18-27(32-16-9-19-39-32)20-28(25)35-33(24-12-5-2-6-13-24)34(36-37(29)35)31-22-26-14-7-8-15-30(26)38-31/h1-22H.
What are the key properties of 2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline?
2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline has a molecular weight of 518.64 g/mol, XLogP of 9.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-1,5-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 90297699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).