benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate

C24H20O6P2+2 — CID 158608663

IUPACbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate
SMILESO.O=[P+](O)c1ccccc1-c1ccccc1O.O=[p+]1oc2ccccc2c2ccccc21
InChIInChI=1S/C12H9O3P.C12H8O2P.H2O/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15;13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;/h1-8H,(H-,13,14,15);1-8H;1H2/q;+1;/p+1
InChIKeyBABRUSCFKGFQOE-UHFFFAOYSA-O
MW466.37 g/mol
LogP5.92
Rot. Bonds2

About benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate

benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate (PubChem CID 158608663) has the molecular formula C24H20O6P2+2 and a molecular weight of 466.37 g/mol. Its IUPAC name is benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate.

Molecular Properties

Compound Namebenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate
PubChem CID158608663
Molecular FormulaC24H20O6P2+2
Molecular Weight466.37 g/mol
Exact Mass466.07
IUPAC Namebenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate
SMILESO.O=[P+](O)c1ccccc1-c1ccccc1O.O=[p+]1oc2ccccc2c2ccccc21
InChIInChI=1S/C12H9O3P.C12H8O2P.H2O/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15;13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;/h1-8H,(H-,13,14,15);1-8H;1H2/q;+1;/p+1
InChIKeyBABRUSCFKGFQOE-UHFFFAOYSA-O
XLogP5.92
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;formaldehyde;urea
CID 174856455
CID 174936567
CID 174936567
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate
CID 162094709
hydroxy-(2-hydroxyphenyl)-oxophosphanium
CID 6368758
8-propan-2-ylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 19595721
2-benzylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 19595781
2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 19595776
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol;3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]oxolane-2,5-dione;propane
CID 158779919
9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 139755068
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methane;2-methyloxirane;molecular iodine;1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butan-2-ol
CID 157394567
7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 141286509
4-methylidene-3-prop-2-enylidene-2,1-benzoxaphosphinin-1-ium 1-oxide
CID 123980732

Frequently Asked Questions

What is the IUPAC name of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate?
The IUPAC name of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate (CID 158608663) is benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate.
What is the SMILES notation for benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate?
The canonical SMILES for benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate is O.O=[P+](O)c1ccccc1-c1ccccc1O.O=[p+]1oc2ccccc2c2ccccc21.
What is the InChIKey of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate?
The InChIKey is BABRUSCFKGFQOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9O3P.C12H8O2P.H2O/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15;13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;/h1-8H,(H-,13,14,15);1-8H;1H2/q;+1;/p+1.
What are the key properties of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate?
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate has a molecular weight of 466.37 g/mol, XLogP of 5.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate is sourced from PubChem (CID 158608663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).