2-(1-benzofuran-2-yl)-1-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline

C45H28N2OS — CID 90297774

IUPAC2-(1-benzofuran-2-yl)-1-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc3cc(-c4ccccc4)n4nc(-c5cc6ccccc6o5)c(-c5ccc6ccccc6c5)c4c3cc2-c2cccs2)cc1
InChIInChI=1S/C45H28N2OS/c1-3-13-30(14-4-1)36-25-35-26-39(31-15-5-2-6-16-31)47-45(37(35)28-38(36)42-20-11-23-49-42)43(34-22-21-29-12-7-8-17-32(29)24-34)44(46-47)41-27-33-18-9-10-19-40(33)48-41/h1-28H
InChIKeyBZCFKBZFQJWTDE-UHFFFAOYSA-N
MW644.80 g/mol
LogP12.78
Rot. Bonds5

About 2-(1-benzofuran-2-yl)-1-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline

2-(1-benzofuran-2-yl)-1-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline (PubChem CID 90297774) has the molecular formula C45H28N2OS and a molecular weight of 644.80 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-1-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-1-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline
PubChem CID90297774
Molecular FormulaC45H28N2OS
Molecular Weight644.80 g/mol
Exact Mass644.19
IUPAC Name2-(1-benzofuran-2-yl)-1-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc3cc(-c4ccccc4)n4nc(-c5cc6ccccc6o5)c(-c5ccc6ccccc6c5)c4c3cc2-c2cccs2)cc1
InChIInChI=1S/C45H28N2OS/c1-3-13-30(14-4-1)36-25-35-26-39(31-15-5-2-6-16-31)47-45(37(35)28-38(36)42-20-11-23-49-42)43(34-22-21-29-12-7-8-17-32(29)24-34)44(46-47)41-27-33-18-9-10-19-40(33)48-41/h1-28H
InChIKeyBZCFKBZFQJWTDE-UHFFFAOYSA-N
XLogP12.78
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-1-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 2-(1-benzofuran-2-yl)-1-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline (CID 90297774) is 2-(1-benzofuran-2-yl)-1-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-1-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 2-(1-benzofuran-2-yl)-1-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2cc3cc(-c4ccccc4)n4nc(-c5cc6ccccc6o5)c(-c5ccc6ccccc6c5)c4c3cc2-c2cccs2)cc1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-1-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline?
The InChIKey is BZCFKBZFQJWTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2OS/c1-3-13-30(14-4-1)36-25-35-26-39(31-15-5-2-6-16-31)47-45(37(35)28-38(36)42-20-11-23-49-42)43(34-22-21-29-12-7-8-17-32(29)24-34)44(46-47)41-27-33-18-9-10-19-40(33)48-41/h1-28H.
What are the key properties of 2-(1-benzofuran-2-yl)-1-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline?
2-(1-benzofuran-2-yl)-1-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline has a molecular weight of 644.80 g/mol, XLogP of 12.78, 5 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-naphthalen-2-yl-5,8-diphenyl-9-thiophen-2-ylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 90297774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).