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

C50H42O11P3+ — CID 158779919

IUPACbenzo[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
SMILESCCC.O=C1CC(CP2(=O)Oc3ccccc3-c3ccccc32)C(=O)O1.O=P1(c2cc(O)ccc2O)Oc2ccccc2-c2ccccc21.O=[p+]1oc2ccccc2c2ccccc21
InChIInChI=1S/C18H13O4P.C17H13O5P.C12H8O2P.C3H8/c19-12-9-10-15(20)18(11-12)23(21)17-8-4-2-6-14(17)13-5-1-3-7-16(13)22-23;18-16-9-11(17(19)21-16)10-23(20)15-8-4-2-6-13(15)12-5-1-3-7-14(12)22-23;13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;1-3-2/h1-11,19-20H;1-8,11H,9-10H2;1-8H;3H2,1-2H3/q;;+1;
InChIKeyNUYOBVFVARVNIG-UHFFFAOYSA-N
MW911.80 g/mol
LogP11.87
Rot. Bonds3

About 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

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 (PubChem CID 158779919) has the molecular formula C50H42O11P3+ and a molecular weight of 911.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzo[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
PubChem CID158779919
Molecular FormulaC50H42O11P3+
Molecular Weight911.80 g/mol
Exact Mass911.19
IUPAC Namebenzo[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
SMILESCCC.O=C1CC(CP2(=O)Oc3ccccc3-c3ccccc32)C(=O)O1.O=P1(c2cc(O)ccc2O)Oc2ccccc2-c2ccccc21.O=[p+]1oc2ccccc2c2ccccc21
InChIInChI=1S/C18H13O4P.C17H13O5P.C12H8O2P.C3H8/c19-12-9-10-15(20)18(11-12)23(21)17-8-4-2-6-14(17)13-5-1-3-7-16(13)22-23;18-16-9-11(17(19)21-16)10-23(20)15-8-4-2-6-13(15)12-5-1-3-7-14(12)22-23;13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;1-3-2/h1-11,19-20H;1-8,11H,9-10H2;1-8H;3H2,1-2H3/q;;+1;
InChIKeyNUYOBVFVARVNIG-UHFFFAOYSA-N
XLogP11.87
TPSA166.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.80
LogP ≤ 511.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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;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 with MolForge

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Related Compounds

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
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;2-(methoxymethyl)oxirane;1-methoxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-2-ol
CID 161483917
3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]pyrrolidine-2,5-dione
CID 144607165
(3,5-ditert-butyl-4-hydroxyphenyl)methyl-[2-(2-hydroxyphenyl)phenyl]phosphinic acid;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;(2,5-dihydroxyphenyl)-[2-(2-hydroxyphenyl)phenyl]phosphinic acid;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol
CID 157161761
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate
CID 158608663
4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
CID 126692418
7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol
CID 59523801
1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea
CID 155313188
6-ethyl-2,4-dimethyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
CID 59078187
CID 174936567
CID 174936567
CID 157451486
CID 157451486
6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 58986432

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC.O=C1CC(CP2(=O)Oc3ccccc3-c3ccccc32)C(=O)O1.O=P1(c2cc(O)ccc2O)Oc2ccccc2-c2ccccc21.O=[p+]1oc2ccccc2c2ccccc21.
What is the InChIKey of 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?
The InChIKey is NUYOBVFVARVNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13O4P.C17H13O5P.C12H8O2P.C3H8/c19-12-9-10-15(20)18(11-12)23(21)17-8-4-2-6-14(17)13-5-1-3-7-16(13)22-23;18-16-9-11(17(19)21-16)10-23(20)15-8-4-2-6-13(15)12-5-1-3-7-14(12)22-23;13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;1-3-2/h1-11,19-20H;1-8,11H,9-10H2;1-8H;3H2,1-2H3/q;;+1;.
What are the key properties of 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?
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 has a molecular weight of 911.80 g/mol, XLogP of 11.87, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158779919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).