(1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium

C29H22N2O2P+ — CID 25148971

IUPAC(1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium
SMILESO=C1c2ccccc2C(=O)C12CC([P+](c1ccccc1)(c1ccccc1)c1ccccc1)=NN2
InChIInChI=1S/C29H22N2O2P/c32-27-24-18-10-11-19-25(24)28(33)29(27)20-26(30-31-29)34(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,31H,20H2/q+1
InChIKeyZNGBXIRKXPYKRW-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.11
Rot. Bonds4

About (1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium

(1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium (PubChem CID 25148971) has the molecular formula C29H22N2O2P+ and a molecular weight of 461.48 g/mol. Its IUPAC name is (1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium
PubChem CID25148971
Molecular FormulaC29H22N2O2P+
Molecular Weight461.48 g/mol
Exact Mass461.14
IUPAC Name(1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium
SMILESO=C1c2ccccc2C(=O)C12CC([P+](c1ccccc1)(c1ccccc1)c1ccccc1)=NN2
InChIInChI=1S/C29H22N2O2P/c32-27-24-18-10-11-19-25(24)28(33)29(27)20-26(30-31-29)34(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,31H,20H2/q+1
InChIKeyZNGBXIRKXPYKRW-UHFFFAOYSA-N
XLogP4.11
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium?
The IUPAC name of (1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium (CID 25148971) is (1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium.
What is the SMILES notation for (1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium?
The canonical SMILES for (1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium is O=C1c2ccccc2C(=O)C12CC([P+](c1ccccc1)(c1ccccc1)c1ccccc1)=NN2.
What is the InChIKey of (1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium?
The InChIKey is ZNGBXIRKXPYKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O2P/c32-27-24-18-10-11-19-25(24)28(33)29(27)20-26(30-31-29)34(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,31H,20H2/q+1.
What are the key properties of (1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium?
(1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium has a molecular weight of 461.48 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1',3'-dioxospiro[1,4-dihydropyrazole-5,2'-indene]-3-yl)-triphenylphosphanium is sourced from PubChem (CID 25148971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).