CID 11146858

C36H30FeIOP+2 — CID 11146858

IUPAC—
SMILESO=C(c1ccccc1)C([C]1[CH][CH][CH][CH]1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[I-]
InChIInChI=1S/C31H25OP.C5H5.Fe.HI/c32-30(25-15-5-1-6-16-25)31(26-17-13-14-18-26)33(27-19-7-2-8-20-27,28-21-9-3-10-22-28)29-23-11-4-12-24-29;1-2-4-5-3-1;;/h1-24,31H;1-5H;;1H/q+1;;+2;/p-1
InChIKeyAPYGEBJRBKVDDX-UHFFFAOYSA-M
MW692.36 g/mol
LogP3.66
Rot. Bonds7

About CID 11146858

CID 11146858 (PubChem CID 11146858) has the molecular formula C36H30FeIOP+2 and a molecular weight of 692.36 g/mol.

Molecular Properties

Compound NameCID 11146858
PubChem CID11146858
Molecular FormulaC36H30FeIOP+2
Molecular Weight692.36 g/mol
Exact Mass692.04
IUPAC Name—
SMILESO=C(c1ccccc1)C([C]1[CH][CH][CH][CH]1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[I-]
InChIInChI=1S/C31H25OP.C5H5.Fe.HI/c32-30(25-15-5-1-6-16-25)31(26-17-13-14-18-26)33(27-19-7-2-8-20-27,28-21-9-3-10-22-28)29-23-11-4-12-24-29;1-2-4-5-3-1;;/h1-24,31H;1-5H;;1H/q+1;;+2;/p-1
InChIKeyAPYGEBJRBKVDDX-UHFFFAOYSA-M
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
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[2-oxo-2-phenyl-1-[(2-phenylacetyl)amino]ethyl]-triphenylphosphanium chloride
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2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione
CID 177391410
CID 11173820
CID 11173820
(2R)-2-methylsulfanyl-2-methylsulfinyl-1-phenylethanone
CID 100950830
2-(dimethoxymethyl)-1,3-diphenylpropane-1,3-dione
CID 641430
(2S)-2-(hydroxyamino)-1,2-diphenylethanone
CID 7016003
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate
CID 19854989
[(2R)-1-carboxypropan-2-yl]-triphenylphosphanium
CID 139198951

Frequently Asked Questions

What is the IUPAC name of CID 11146858?
The IUPAC name of CID 11146858 (CID 11146858) is not available.
What is the SMILES notation for CID 11146858?
The canonical SMILES for CID 11146858 is O=C(c1ccccc1)C([C]1[CH][CH][CH][CH]1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[I-].
What is the InChIKey of CID 11146858?
The InChIKey is APYGEBJRBKVDDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H25OP.C5H5.Fe.HI/c32-30(25-15-5-1-6-16-25)31(26-17-13-14-18-26)33(27-19-7-2-8-20-27,28-21-9-3-10-22-28)29-23-11-4-12-24-29;1-2-4-5-3-1;;/h1-24,31H;1-5H;;1H/q+1;;+2;/p-1.
What are the key properties of CID 11146858?
CID 11146858 has a molecular weight of 692.36 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11146858 is sourced from PubChem (CID 11146858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).