cyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron

C18H27FeP-6 — CID 87323237

IUPACcyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron
SMILESCC(C)(C)c1c(P)cc[c-]1C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C13H22P.C5H5.Fe/c1-12(2,3)9-7-8-10(14)11(9)13(4,5)6;1-2-4-5-3-1;/h7-8H,14H2,1-6H3;1-5H;/q-1;-5;
InChIKeyZLMRTKACHXXSEW-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.90
Rot. Bonds

About cyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron

cyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron (PubChem CID 87323237) has the molecular formula C18H27FeP-6 and a molecular weight of 330.23 g/mol. Its IUPAC name is cyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron.

Molecular Properties

Compound Namecyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron
PubChem CID87323237
Molecular FormulaC18H27FeP-6
Molecular Weight330.23 g/mol
Exact Mass330.12
IUPAC Namecyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron
SMILESCC(C)(C)c1c(P)cc[c-]1C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C13H22P.C5H5.Fe/c1-12(2,3)9-7-8-10(14)11(9)13(4,5)6;1-2-4-5-3-1;/h7-8H,14H2,1-6H3;1-5H;/q-1;-5;
InChIKeyZLMRTKACHXXSEW-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.90
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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Frequently Asked Questions

What is the IUPAC name of cyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron?
The IUPAC name of cyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron (CID 87323237) is cyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron.
What is the SMILES notation for cyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron?
The canonical SMILES for cyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron is CC(C)(C)c1c(P)cc[c-]1C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron?
The InChIKey is ZLMRTKACHXXSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22P.C5H5.Fe/c1-12(2,3)9-7-8-10(14)11(9)13(4,5)6;1-2-4-5-3-1;/h7-8H,14H2,1-6H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron?
cyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron has a molecular weight of 330.23 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;(2,3-ditert-butylcyclopenta-1,4-dien-1-yl)phosphane;iron is sourced from PubChem (CID 87323237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).