2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate

C37H31O2P — CID 10554402

IUPAC2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate
SMILESCC(C)=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C1C(c2ccccc2)=C([O-])c2ccccc21
InChIInChI=1S/C22H22P.C15H10O2/c1-19(2)18-23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h3-18H,1-2H3;1-9,16H/q+1;/p-1
InChIKeyCNEZPPFKYZLLOX-UHFFFAOYSA-M
MW538.63 g/mol
LogP7.02
Rot. Bonds5

About 2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate

2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate (PubChem CID 10554402) has the molecular formula C37H31O2P and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate.

Molecular Properties

Compound Name2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate
PubChem CID10554402
Molecular FormulaC37H31O2P
Molecular Weight538.63 g/mol
Exact Mass538.21
IUPAC Name2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate
SMILESCC(C)=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C1C(c2ccccc2)=C([O-])c2ccccc21
InChIInChI=1S/C22H22P.C15H10O2/c1-19(2)18-23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h3-18H,1-2H3;1-9,16H/q+1;/p-1
InChIKeyCNEZPPFKYZLLOX-UHFFFAOYSA-M
XLogP7.02
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate?
The IUPAC name of 2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate (CID 10554402) is 2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate.
What is the SMILES notation for 2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate?
The canonical SMILES for 2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate is CC(C)=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C1C(c2ccccc2)=C([O-])c2ccccc21.
What is the InChIKey of 2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate?
The InChIKey is CNEZPPFKYZLLOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22P.C15H10O2/c1-19(2)18-23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h3-18H,1-2H3;1-9,16H/q+1;/p-1.
What are the key properties of 2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate?
2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate has a molecular weight of 538.63 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-enyl(triphenyl)phosphanium;3-oxo-2-phenylinden-1-olate is sourced from PubChem (CID 10554402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).