5-(furan-2-yl)-1-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline

C39H24N2O — CID 90297303

IUPAC5-(furan-2-yl)-1-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline
SMILESc1coc(-c2cc3ccccc3c3c(-c4ccc5ccccc5c4)c(-c4cc5ccccc5c5ccccc45)nn23)c1
InChIInChI=1S/C39H24N2O/c1-2-11-26-22-29(20-19-25(26)10-1)37-38(34-23-27-12-3-5-14-30(27)32-16-7-8-17-33(32)34)40-41-35(36-18-9-21-42-36)24-28-13-4-6-15-31(28)39(37)41/h1-24H
InChIKeyMUTXMSWEWVQDPG-UHFFFAOYSA-N
MW536.63 g/mol
LogP10.54
Rot. Bonds3

About 5-(furan-2-yl)-1-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline

5-(furan-2-yl)-1-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline (PubChem CID 90297303) has the molecular formula C39H24N2O and a molecular weight of 536.63 g/mol. Its IUPAC name is 5-(furan-2-yl)-1-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name5-(furan-2-yl)-1-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline
PubChem CID90297303
Molecular FormulaC39H24N2O
Molecular Weight536.63 g/mol
Exact Mass536.19
IUPAC Name5-(furan-2-yl)-1-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline
SMILESc1coc(-c2cc3ccccc3c3c(-c4ccc5ccccc5c4)c(-c4cc5ccccc5c5ccccc45)nn23)c1
InChIInChI=1S/C39H24N2O/c1-2-11-26-22-29(20-19-25(26)10-1)37-38(34-23-27-12-3-5-14-30(27)32-16-7-8-17-33(32)34)40-41-35(36-18-9-21-42-36)24-28-13-4-6-15-31(28)39(37)41/h1-24H
InChIKeyMUTXMSWEWVQDPG-UHFFFAOYSA-N
XLogP10.54
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 510.54
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-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 5-(furan-2-yl)-1-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline (CID 90297303) is 5-(furan-2-yl)-1-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 5-(furan-2-yl)-1-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 5-(furan-2-yl)-1-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline is c1coc(-c2cc3ccccc3c3c(-c4ccc5ccccc5c4)c(-c4cc5ccccc5c5ccccc45)nn23)c1.
What is the InChIKey of 5-(furan-2-yl)-1-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline?
The InChIKey is MUTXMSWEWVQDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2O/c1-2-11-26-22-29(20-19-25(26)10-1)37-38(34-23-27-12-3-5-14-30(27)32-16-7-8-17-33(32)34)40-41-35(36-18-9-21-42-36)24-28-13-4-6-15-31(28)39(37)41/h1-24H.
What are the key properties of 5-(furan-2-yl)-1-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline?
5-(furan-2-yl)-1-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline has a molecular weight of 536.63 g/mol, XLogP of 10.54, 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-naphthalen-2-yl-2-phenanthren-9-ylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 90297303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).