cyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride

C34H28Cl2FeP2-2 — CID 175942183

IUPACcyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride
SMILES[Cl-].[Cl-].[Fe+2].c1cc[cH-]c1.c1ccc(P(c2ccccc2)c2cc[c-]([P+](c3ccccc3)=c3cccc[cH-]3)c2)cc1
InChIInChI=1S/C29H23P2.C5H5.2ClH.Fe/c1-5-13-24(14-6-1)30(25-15-7-2-8-16-25)28-21-22-29(23-28)31(26-17-9-3-10-18-26)27-19-11-4-12-20-27;1-2-4-5-3-1;;;/h1-23H;1-5H;2*1H;/q2*-1;;;+2/p-2
InChIKeySEZBAYAHZOZJBJ-UHFFFAOYSA-L
MW625.30 g/mol
LogP0.96
Rot. Bonds5

About cyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride

cyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride (PubChem CID 175942183) has the molecular formula C34H28Cl2FeP2-2 and a molecular weight of 625.30 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride
PubChem CID175942183
Molecular FormulaC34H28Cl2FeP2-2
Molecular Weight625.30 g/mol
Exact Mass624.04
IUPAC Namecyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride
SMILES[Cl-].[Cl-].[Fe+2].c1cc[cH-]c1.c1ccc(P(c2ccccc2)c2cc[c-]([P+](c3ccccc3)=c3cccc[cH-]3)c2)cc1
InChIInChI=1S/C29H23P2.C5H5.2ClH.Fe/c1-5-13-24(14-6-1)30(25-15-7-2-8-16-25)28-21-22-29(23-28)31(26-17-9-3-10-18-26)27-19-11-4-12-20-27;1-2-4-5-3-1;;;/h1-23H;1-5H;2*1H;/q2*-1;;;+2/p-2
InChIKeySEZBAYAHZOZJBJ-UHFFFAOYSA-L
XLogP0.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.30
LogP ≤ 50.96
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

azane;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-yl(diphenyl)phosphane;iron(2+)
CID 175727216
triphenylphosphane;yttrium
CID 139917776
CID 158145102
CID 158145102
rhodium(3+);nonakis(triphenylphosphane);trichloride
CID 173040367
phosphanium;tris(triphenylphosphane);chloride
CID 160938283
ruthenium(2+);tetrakis(triphenylphosphane);dichloride
CID 46940376
ruthenium(2+);triphenylphosphane;chloride
CID 56645241
triphenylphosphane
CID 139056248
carbon monoxide;cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron;manganese;triphenylphosphane
CID 139264308
carbon monoxide;cyclopenta-1,3-diene;iron;manganese;phenylphosphane;triphenylphosphane
CID 139264482
rhenium;bis(triphenylphosphane);trichloride;hydrate
CID 131675016
pentakis(palladium);hexadecakis(triphenylphosphane)
CID 173116735

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride?
The IUPAC name of cyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride (CID 175942183) is cyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride.
What is the SMILES notation for cyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride?
The canonical SMILES for cyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride is [Cl-].[Cl-].[Fe+2].c1cc[cH-]c1.c1ccc(P(c2ccccc2)c2cc[c-]([P+](c3ccccc3)=c3cccc[cH-]3)c2)cc1.
What is the InChIKey of cyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride?
The InChIKey is SEZBAYAHZOZJBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H23P2.C5H5.2ClH.Fe/c1-5-13-24(14-6-1)30(25-15-7-2-8-16-25)28-21-22-29(23-28)31(26-17-9-3-10-18-26)27-19-11-4-12-20-27;1-2-4-5-3-1;;;/h1-23H;1-5H;2*1H;/q2*-1;;;+2/p-2.
What are the key properties of cyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride?
cyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride has a molecular weight of 625.30 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-ylidene-(3-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-phenylphosphanium;cyclopenta-1,3-diene;iron(2+);dichloride is sourced from PubChem (CID 175942183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).