bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride

C44H40Cl2Fe2P2Pd-6 — CID 173494216

IUPACbis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride
SMILESCl.Cl.[Fe].[Fe].[Pd+2].c1cc[cH-]c1.c1cc[cH-]c1.c1ccc(P(c2ccccc2)[c-]2[cH-][cH-][cH-][cH-]2)cc1.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1
InChIInChI=1S/2C17H14P.2C5H5.2ClH.2Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;2*1-2-4-5-3-1;;;;;/h2*1-14H;2*1-5H;2*1H;;;/q-5;3*-1;;;;;+2
InChIKeyLMQVVZCOIJZYHT-UHFFFAOYSA-N
MW919.77 g/mol
LogP9.97
Rot. Bonds6

About bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride

bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride (PubChem CID 173494216) has the molecular formula C44H40Cl2Fe2P2Pd-6 and a molecular weight of 919.77 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride
PubChem CID173494216
Molecular FormulaC44H40Cl2Fe2P2Pd-6
Molecular Weight919.77 g/mol
Exact Mass917.97
IUPAC Namebis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride
SMILESCl.Cl.[Fe].[Fe].[Pd+2].c1cc[cH-]c1.c1cc[cH-]c1.c1ccc(P(c2ccccc2)[c-]2[cH-][cH-][cH-][cH-]2)cc1.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1
InChIInChI=1S/2C17H14P.2C5H5.2ClH.2Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;2*1-2-4-5-3-1;;;;;/h2*1-14H;2*1-5H;2*1H;;;/q-5;3*-1;;;;;+2
InChIKeyLMQVVZCOIJZYHT-UHFFFAOYSA-N
XLogP9.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.77
LogP ≤ 59.97
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

cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;iron;palladium(2+);dichloride
CID 173329991
cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;ruthenium
CID 174391548
cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentane;dichloronickel;iron
CID 87962798
cyclopenta-2,4-dien-1-yl-bis(2-methylphenyl)phosphane;cyclopentyl-bis(2-methylphenyl)phosphane;iron
CID 87186633
CID 158145102
CID 158145102
cyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+)
CID 176895228
cyclopentyl(diphenyl)phosphane;(1S)-1-[3-[(R)-dimethylamino(phenyl)methyl]-2-diphenylphosphanylcyclopenta-2,4-dien-1-yl]-N,N-dimethyl-1-phenylmethanamine;iron
CID 90102874
cyclopenta-2,4-dien-1-yl-phenyl-propan-2-ylphosphane;cyclopentane;iron
CID 174302734
cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(3+);1-oxidopyridin-1-ium-2-thiolate
CID 134814604
cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;(5-ethenylcyclopenta-1,3-dien-1-yl)-diphenylphosphane;iron(2+)
CID 153291057
cyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid
CID 161215976
alumane;cyclopenta-1,3-diene;cyclopentane;iron;hydrochloride
CID 173320155

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride?
The IUPAC name of bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride (CID 173494216) is bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride is Cl.Cl.[Fe].[Fe].[Pd+2].c1cc[cH-]c1.c1cc[cH-]c1.c1ccc(P(c2ccccc2)[c-]2[cH-][cH-][cH-][cH-]2)cc1.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.
What is the InChIKey of bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride?
The InChIKey is LMQVVZCOIJZYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14P.2C5H5.2ClH.2Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;2*1-2-4-5-3-1;;;;;/h2*1-14H;2*1-5H;2*1H;;;/q-5;3*-1;;;;;+2.
What are the key properties of bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride?
bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride has a molecular weight of 919.77 g/mol, XLogP of 9.97, 6 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);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride is sourced from PubChem (CID 173494216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).