bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+))

C27H21ClFe2O2 — CID 163183723

IUPACbis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+))
SMILESO=C(O[c-]1cccc1)c1ccc(-[c-]2cccc2)cc1Cl.[Fe+2].[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C17H11ClO2.2C5H5.2Fe/c18-16-11-13(12-5-1-2-6-12)9-10-15(16)17(19)20-14-7-3-4-8-14;2*1-2-4-5-3-1;;/h1-11H;2*1-5H;;/q-2;2*-1;2*+2
InChIKeyBGXIYDCTJQRGNJ-UHFFFAOYSA-N
MW524.61 g/mol
LogP7.47
Rot. Bonds3

About bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+))

bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+)) (PubChem CID 163183723) has the molecular formula C27H21ClFe2O2 and a molecular weight of 524.61 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+)).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+))
PubChem CID163183723
Molecular FormulaC27H21ClFe2O2
Molecular Weight524.61 g/mol
Exact Mass523.99
IUPAC Namebis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+))
SMILESO=C(O[c-]1cccc1)c1ccc(-[c-]2cccc2)cc1Cl.[Fe+2].[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C17H11ClO2.2C5H5.2Fe/c18-16-11-13(12-5-1-2-6-12)9-10-15(16)17(19)20-14-7-3-4-8-14;2*1-2-4-5-3-1;;/h1-11H;2*1-5H;;/q-2;2*-1;2*+2
InChIKeyBGXIYDCTJQRGNJ-UHFFFAOYSA-N
XLogP7.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+))?
The IUPAC name of bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+)) (CID 163183723) is bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+)).
What is the SMILES notation for bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+))?
The canonical SMILES for bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+)) is O=C(O[c-]1cccc1)c1ccc(-[c-]2cccc2)cc1Cl.[Fe+2].[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+))?
The InChIKey is BGXIYDCTJQRGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO2.2C5H5.2Fe/c18-16-11-13(12-5-1-2-6-12)9-10-15(16)17(19)20-14-7-3-4-8-14;2*1-2-4-5-3-1;;/h1-11H;2*1-5H;;/q-2;2*-1;2*+2.
What are the key properties of bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+))?
bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+)) has a molecular weight of 524.61 g/mol, XLogP of 7.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 2-chloro-4-cyclopenta-2,4-dien-1-ylbenzoate;bis(iron(2+)) is sourced from PubChem (CID 163183723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).