bis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+)

C40H40FeP2 — CID 159314946

IUPACbis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+)
SMILES[Fe+2].c1ccc(P(CCCc2ccc[cH-]2)c2ccccc2)cc1.c1ccc(P(CCCc2ccc[cH-]2)c2ccccc2)cc1
InChIInChI=1S/2C20H20P.Fe/c2*1-3-13-19(14-4-1)21(20-15-5-2-6-16-20)17-9-12-18-10-7-8-11-18;/h2*1-8,10-11,13-16H,9,12,17H2;/q2*-1;+2
InChIKeyLDACHKPOUGEIBN-UHFFFAOYSA-N
MW638.55 g/mol
LogP8.94
Rot. Bonds12

About bis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+)

bis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+) (PubChem CID 159314946) has the molecular formula C40H40FeP2 and a molecular weight of 638.55 g/mol. Its IUPAC name is bis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+).

Molecular Properties

Compound Namebis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+)
PubChem CID159314946
Molecular FormulaC40H40FeP2
Molecular Weight638.55 g/mol
Exact Mass638.20
IUPAC Namebis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+)
SMILES[Fe+2].c1ccc(P(CCCc2ccc[cH-]2)c2ccccc2)cc1.c1ccc(P(CCCc2ccc[cH-]2)c2ccccc2)cc1
InChIInChI=1S/2C20H20P.Fe/c2*1-3-13-19(14-4-1)21(20-15-5-2-6-16-20)17-9-12-18-10-7-8-11-18;/h2*1-8,10-11,13-16H,9,12,17H2;/q2*-1;+2
InChIKeyLDACHKPOUGEIBN-UHFFFAOYSA-N
XLogP8.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.55
LogP ≤ 58.94
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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Related Compounds

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CID 87455708
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CID 13159123
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chloronickel;2-diphenylphosphanylethyl(diphenyl)phosphane
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copper;2-diphenylphosphanylethyl(diphenyl)phosphane
CID 172691884
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CID 158111562
1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
CID 15818168
CID 13086823
CID 13086823
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CID 517163
dibromocobalt;6-diphenylphosphanylhexyl(diphenyl)phosphane
CID 11377369
cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+)
CID 158425744
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CID 173374421

Frequently Asked Questions

What is the IUPAC name of bis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+)?
The IUPAC name of bis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+) (CID 159314946) is bis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+).
What is the SMILES notation for bis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+)?
The canonical SMILES for bis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+) is [Fe+2].c1ccc(P(CCCc2ccc[cH-]2)c2ccccc2)cc1.c1ccc(P(CCCc2ccc[cH-]2)c2ccccc2)cc1.
What is the InChIKey of bis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+)?
The InChIKey is LDACHKPOUGEIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20P.Fe/c2*1-3-13-19(14-4-1)21(20-15-5-2-6-16-20)17-9-12-18-10-7-8-11-18;/h2*1-8,10-11,13-16H,9,12,17H2;/q2*-1;+2.
What are the key properties of bis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+)?
bis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+) has a molecular weight of 638.55 g/mol, XLogP of 8.94, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+) is sourced from PubChem (CID 159314946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).