cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide

C29H19FeIP-9 — CID 126960639

IUPACcyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide
SMILESI.[Fe].[c-]1[c-][c-][c-](C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[c-]1.[c-]1[c-][c-][cH-][c-]1
InChIInChI=1S/C24H17P.C5H.Fe.HI/c1-4-14-22(15-5-1)25(20-21-12-10-11-13-21,23-16-6-2-7-17-23)24-18-8-3-9-19-24;1-2-4-5-3-1;;/h1-9,14-19H,20H2;1H;;1H/q-4;-5;;
InChIKeyGBOXHEURZDDAFF-UHFFFAOYSA-N
MW581.19 g/mol
LogP5.32
Rot. Bonds5

About cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide

cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide (PubChem CID 126960639) has the molecular formula C29H19FeIP-9 and a molecular weight of 581.19 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide.

Molecular Properties

Compound Namecyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide
PubChem CID126960639
Molecular FormulaC29H19FeIP-9
Molecular Weight581.19 g/mol
Exact Mass580.97
IUPAC Namecyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide
SMILESI.[Fe].[c-]1[c-][c-][c-](C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[c-]1.[c-]1[c-][c-][cH-][c-]1
InChIInChI=1S/C24H17P.C5H.Fe.HI/c1-4-14-22(15-5-1)25(20-21-12-10-11-13-21,23-16-6-2-7-17-23)24-18-8-3-9-19-24;1-2-4-5-3-1;;/h1-9,14-19H,20H2;1H;;1H/q-4;-5;;
InChIKeyGBOXHEURZDDAFF-UHFFFAOYSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.19
LogP ≤ 55.32
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide?
The IUPAC name of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide (CID 126960639) is cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide.
What is the SMILES notation for cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide?
The canonical SMILES for cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide is I.[Fe].[c-]1[c-][c-][c-](C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[c-]1.[c-]1[c-][c-][cH-][c-]1.
What is the InChIKey of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide?
The InChIKey is GBOXHEURZDDAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17P.C5H.Fe.HI/c1-4-14-22(15-5-1)25(20-21-12-10-11-13-21,23-16-6-2-7-17-23)24-18-8-3-9-19-24;1-2-4-5-3-1;;/h1-9,14-19H,20H2;1H;;1H/q-4;-5;;.
What are the key properties of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide?
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide has a molecular weight of 581.19 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylmethyl(triphenyl)phosphanium;iron;hydroiodide is sourced from PubChem (CID 126960639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).