cyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+)

C27H27FeP — CID 176895228

IUPACcyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+)
SMILES[Fe+2].c1cc[cH-]c1.c1ccc(P(c2ccccc2)[c-]2cccc2C2CCCC2)cc1
InChIInChI=1S/C22H22P.C5H5.Fe/c1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-16-21(22)18-10-7-8-11-18;1-2-4-5-3-1;/h1-6,9,12-18H,7-8,10-11H2;1-5H;/q2*-1;+2
InChIKeyCCYYOMLIRIVKBV-UHFFFAOYSA-N
MW438.33 g/mol
LogP6.22
Rot. Bonds4

About cyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+)

cyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+) (PubChem CID 176895228) has the molecular formula C27H27FeP and a molecular weight of 438.33 g/mol. Its IUPAC name is cyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+)
PubChem CID176895228
Molecular FormulaC27H27FeP
Molecular Weight438.33 g/mol
Exact Mass438.12
IUPAC Namecyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+)
SMILES[Fe+2].c1cc[cH-]c1.c1ccc(P(c2ccccc2)[c-]2cccc2C2CCCC2)cc1
InChIInChI=1S/C22H22P.C5H5.Fe/c1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-16-21(22)18-10-7-8-11-18;1-2-4-5-3-1;/h1-6,9,12-18H,7-8,10-11H2;1-5H;/q2*-1;+2
InChIKeyCCYYOMLIRIVKBV-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 56.22
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

CID 158145102
CID 158145102
bis(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphane;iron;palladium(2+);dihydrochloride
CID 173494216
cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+)
CID 131726978
bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+)
CID 172843906
cyclopenta-1,3-diene;dicyclohexyl-[2-[(1R)-1-diphenylphosphanylethyl]cyclopenta-1,3-dien-1-yl]phosphane;iron(2+)
CID 50898068
[(1R,2R)-2-diphenylphosphanylcyclohexyl]-diphenylphosphane
CID 59800266
cyclopenta-1,3-diene;2-[2-di(furan-1-ium-2-id-2-yl)phosphanyl-3-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine;iron(2+)
CID 160983641
CID 172557414
CID 172557414
cyclopentane;[2-(4,5-dihydro-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-yl]-diphenylphosphane;iron
CID 87835803
azane;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-yl(diphenyl)phosphane;iron(2+)
CID 175727216
cyclopentylbenzene;iron
CID 158512704
[4-[2-(4-diphenylphosphanylphenyl)cyclohexyl]phenyl]-diphenylphosphane
CID 159402940

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+) (CID 176895228) is cyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+) is [Fe+2].c1cc[cH-]c1.c1ccc(P(c2ccccc2)[c-]2cccc2C2CCCC2)cc1.
What is the InChIKey of cyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+)?
The InChIKey is CCYYOMLIRIVKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22P.C5H5.Fe/c1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-16-21(22)18-10-7-8-11-18;1-2-4-5-3-1;/h1-6,9,12-18H,7-8,10-11H2;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+)?
cyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+) has a molecular weight of 438.33 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;(2-cyclopentylcyclopenta-2,4-dien-1-yl)-diphenylphosphane;iron(2+) is sourced from PubChem (CID 176895228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).