CID 134983441

C28H27FeO5P- — CID 134983441

IUPAC—
SMILESC[C@H]1[CH]C=CCC[CH-]1.[C-]#[O+].[C-]#[O+].[Fe].c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C18H15O3P.C8H12.2CO.Fe/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;1-8-6-4-2-3-5-7-8;2*1-2;/h1-15H;2,4,6-8H,3,5H2,1H3;;;/q;-1;;;/t;8-;;;/m.0.../s1
InChIKeyOPUCBDKMTYDPEH-KXIXAYKLSA-N
MW530.34 g/mol
LogP7.75
Rot. Bonds6

About CID 134983441

CID 134983441 (PubChem CID 134983441) has the molecular formula C28H27FeO5P- and a molecular weight of 530.34 g/mol.

Molecular Properties

Compound NameCID 134983441
PubChem CID134983441
Molecular FormulaC28H27FeO5P-
Molecular Weight530.34 g/mol
Exact Mass530.10
IUPAC Name—
SMILESC[C@H]1[CH]C=CCC[CH-]1.[C-]#[O+].[C-]#[O+].[Fe].c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C18H15O3P.C8H12.2CO.Fe/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;1-8-6-4-2-3-5-7-8;2*1-2;/h1-15H;2,4,6-8H,3,5H2,1H3;;;/q;-1;;;/t;8-;;;/m.0.../s1
InChIKeyOPUCBDKMTYDPEH-KXIXAYKLSA-N
XLogP7.75
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.34
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite
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carbon monoxide;manganese;bis(triphenyl phosphite)
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triphenyl phosphite
CID 7540
nickel(2+);nitroxyl anion;bis(triphenyl phosphite);bromide
CID 173453911
ethane;methyl diphenyl phosphite
CID 161074644
(4-tert-butylphenyl) diphenyl phosphite
CID 19796180
triphenyl phosphite sulfite
CID 22067374
(2,6-ditert-butylphenyl) diphenyl phosphite
CID 86014872
nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate
CID 173453712
bis(4-formylphenyl) phenyl phosphite
CID 146390093
bis(cyclopent-2-en-1-yl(diphenoxy)phosphane);iron(2+)
CID 18714284

Frequently Asked Questions

What is the IUPAC name of CID 134983441?
The IUPAC name of CID 134983441 (CID 134983441) is not available.
What is the SMILES notation for CID 134983441?
The canonical SMILES for CID 134983441 is C[C@H]1[CH]C=CCC[CH-]1.[C-]#[O+].[C-]#[O+].[Fe].c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of CID 134983441?
The InChIKey is OPUCBDKMTYDPEH-KXIXAYKLSA-N. The full InChI is InChI=1S/C18H15O3P.C8H12.2CO.Fe/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;1-8-6-4-2-3-5-7-8;2*1-2;/h1-15H;2,4,6-8H,3,5H2,1H3;;;/q;-1;;;/t;8-;;;/m.0.../s1.
What are the key properties of CID 134983441?
CID 134983441 has a molecular weight of 530.34 g/mol, XLogP of 7.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134983441 is sourced from PubChem (CID 134983441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).