bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+)

C22H21FeP — CID 172843906

IUPACbis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+)
SMILES[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1.c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C12H11P.2C5H5.Fe/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-2-4-5-3-1;/h1-10,13H;2*1-5H;/q;2*-1;+2
InChIKeyXDUCRNVZHNFBLF-UHFFFAOYSA-N
MW372.23 g/mol
LogP5.12
Rot. Bonds2

About bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+)

bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+) (PubChem CID 172843906) has the molecular formula C22H21FeP and a molecular weight of 372.23 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+)
PubChem CID172843906
Molecular FormulaC22H21FeP
Molecular Weight372.23 g/mol
Exact Mass372.07
IUPAC Namebis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+)
SMILES[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1.c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C12H11P.2C5H5.Fe/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-2-4-5-3-1;/h1-10,13H;2*1-5H;/q;2*-1;+2
InChIKeyXDUCRNVZHNFBLF-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.23
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+) (CID 172843906) is bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+) is [Fe+2].c1cc[cH-]c1.c1cc[cH-]c1.c1ccc(Pc2ccccc2)cc1.
What is the InChIKey of bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+)?
The InChIKey is XDUCRNVZHNFBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11P.2C5H5.Fe/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-2-4-5-3-1;/h1-10,13H;2*1-5H;/q;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+)?
bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+) has a molecular weight of 372.23 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+) is sourced from PubChem (CID 172843906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).