[2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate

C33H26Cl2N3O5P — CID 45129012

IUPAC[2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate
SMILESClc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(NNc3ccccc3)o2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C33H26ClN3OP.ClHO4/c34-26-23-21-25(22-24-26)31-35-33(32(38-31)37-36-27-13-5-1-6-14-27)39(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30;2-1(3,4)5/h1-24,36-37H;(H,2,3,4,5)/q+1;/p-1
InChIKeyZNLGZFYNIIBTPM-UHFFFAOYSA-M
MW646.47 g/mol
LogP2.30
Rot. Bonds8

About [2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate

[2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate (PubChem CID 45129012) has the molecular formula C33H26Cl2N3O5P and a molecular weight of 646.47 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate
PubChem CID45129012
Molecular FormulaC33H26Cl2N3O5P
Molecular Weight646.47 g/mol
Exact Mass645.10
IUPAC Name[2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate
SMILESClc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(NNc3ccccc3)o2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C33H26ClN3OP.ClHO4/c34-26-23-21-25(22-24-26)31-35-33(32(38-31)37-36-27-13-5-1-6-14-27)39(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30;2-1(3,4)5/h1-24,36-37H;(H,2,3,4,5)/q+1;/p-1
InChIKeyZNLGZFYNIIBTPM-UHFFFAOYSA-M
XLogP2.30
TPSA142.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate?
The IUPAC name of [2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate (CID 45129012) is [2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate.
What is the SMILES notation for [2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate?
The canonical SMILES for [2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate is Clc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(NNc3ccccc3)o2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate?
The InChIKey is ZNLGZFYNIIBTPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H26ClN3OP.ClHO4/c34-26-23-21-25(22-24-26)31-35-33(32(38-31)37-36-27-13-5-1-6-14-27)39(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30;2-1(3,4)5/h1-24,36-37H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate?
[2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate has a molecular weight of 646.47 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate is sourced from PubChem (CID 45129012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).