[(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium

C36H32N4O2P+ — CID 139234779

IUPAC[(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium
SMILESCCO/C(O)=C(/C(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C36H31N4O2P/c1-2-42-36(41)33(40-38-35(37-39-40)29-20-10-4-11-21-29)34(28-18-8-3-9-19-28)43(30-22-12-5-13-23-30,31-24-14-6-15-25-31)32-26-16-7-17-27-32/h3-27,34H,2H2,1H3/p+1/b36-33-
InChIKeySOABLRBHTLRDOG-NECWGFRUSA-O
MW583.65 g/mol
LogP6.80
Rot. Bonds10

About [(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium

[(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium (PubChem CID 139234779) has the molecular formula C36H32N4O2P+ and a molecular weight of 583.65 g/mol. Its IUPAC name is [(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium
PubChem CID139234779
Molecular FormulaC36H32N4O2P+
Molecular Weight583.65 g/mol
Exact Mass583.23
IUPAC Name[(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium
SMILESCCO/C(O)=C(/C(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C36H31N4O2P/c1-2-42-36(41)33(40-38-35(37-39-40)29-20-10-4-11-21-29)34(28-18-8-3-9-19-28)43(30-22-12-5-13-23-30,31-24-14-6-15-25-31)32-26-16-7-17-27-32/h3-27,34H,2H2,1H3/p+1/b36-33-
InChIKeySOABLRBHTLRDOG-NECWGFRUSA-O
XLogP6.80
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium?
The IUPAC name of [(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium (CID 139234779) is [(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium.
What is the SMILES notation for [(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium?
The canonical SMILES for [(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium is CCO/C(O)=C(/C(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)n1nnc(-c2ccccc2)n1.
What is the InChIKey of [(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium?
The InChIKey is SOABLRBHTLRDOG-NECWGFRUSA-O. The full InChI is InChI=1S/C36H31N4O2P/c1-2-42-36(41)33(40-38-35(37-39-40)29-20-10-4-11-21-29)34(28-18-8-3-9-19-28)43(30-22-12-5-13-23-30,31-24-14-6-15-25-31)32-26-16-7-17-27-32/h3-27,34H,2H2,1H3/p+1/b36-33-.
What are the key properties of [(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium?
[(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium has a molecular weight of 583.65 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-ethoxy-3-hydroxy-1-phenyl-2-(5-phenyltetrazol-2-yl)prop-2-enyl]-triphenylphosphanium is sourced from PubChem (CID 139234779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).