5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline

C43H26N2O — CID 90297297

IUPAC5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline
SMILESc1coc(-c2cc3ccccc3c3c(-c4cccc5c4ccc4ccccc45)c(-c4cccc5c4ccc4ccccc45)nn23)c1
InChIInChI=1S/C43H26N2O/c1-4-13-30-27(10-1)21-23-35-33(30)16-7-18-37(35)41-42(38-19-8-17-34-31-14-5-2-11-28(31)22-24-36(34)38)44-45-39(40-20-9-25-46-40)26-29-12-3-6-15-32(29)43(41)45/h1-26H
InChIKeyVYGMWDOWVGYZAV-UHFFFAOYSA-N
MW586.69 g/mol
LogP11.69
Rot. Bonds3

About 5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline

5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline (PubChem CID 90297297) has the molecular formula C43H26N2O and a molecular weight of 586.69 g/mol. Its IUPAC name is 5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline
PubChem CID90297297
Molecular FormulaC43H26N2O
Molecular Weight586.69 g/mol
Exact Mass586.20
IUPAC Name5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline
SMILESc1coc(-c2cc3ccccc3c3c(-c4cccc5c4ccc4ccccc45)c(-c4cccc5c4ccc4ccccc45)nn23)c1
InChIInChI=1S/C43H26N2O/c1-4-13-30-27(10-1)21-23-35-33(30)16-7-18-37(35)41-42(38-19-8-17-34-31-14-5-2-11-28(31)22-24-36(34)38)44-45-39(40-20-9-25-46-40)26-29-12-3-6-15-32(29)43(41)45/h1-26H
InChIKeyVYGMWDOWVGYZAV-UHFFFAOYSA-N
XLogP11.69
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline (CID 90297297) is 5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline is c1coc(-c2cc3ccccc3c3c(-c4cccc5c4ccc4ccccc45)c(-c4cccc5c4ccc4ccccc45)nn23)c1.
What is the InChIKey of 5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline?
The InChIKey is VYGMWDOWVGYZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2O/c1-4-13-30-27(10-1)21-23-35-33(30)16-7-18-37(35)41-42(38-19-8-17-34-31-14-5-2-11-28(31)22-24-36(34)38)44-45-39(40-20-9-25-46-40)26-29-12-3-6-15-32(29)43(41)45/h1-26H.
What are the key properties of 5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline?
5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline has a molecular weight of 586.69 g/mol, XLogP of 11.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-1,2-di(phenanthren-1-yl)pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 90297297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).