cyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+)

C18H26Fe — CID 172702522

IUPACcyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+)
SMILESCC(C)(C)c1ccc[c-]1C(C)(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C13H21.C5H5.Fe/c1-12(2,3)10-8-7-9-11(10)13(4,5)6;1-2-4-5-3-1;/h7-9H,1-6H3;1-5H;/q2*-1;+2
InChIKeyDDPLPPBRBCSNCI-UHFFFAOYSA-N
MW298.25 g/mol
LogP5.40
Rot. Bonds

About cyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+)

cyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+) (PubChem CID 172702522) has the molecular formula C18H26Fe and a molecular weight of 298.25 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+)
PubChem CID172702522
Molecular FormulaC18H26Fe
Molecular Weight298.25 g/mol
Exact Mass298.14
IUPAC Namecyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+)
SMILESCC(C)(C)c1ccc[c-]1C(C)(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C13H21.C5H5.Fe/c1-12(2,3)10-8-7-9-11(10)13(4,5)6;1-2-4-5-3-1;/h7-9H,1-6H3;1-5H;/q2*-1;+2
InChIKeyDDPLPPBRBCSNCI-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.25
LogP ≤ 55.40
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'}

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Related Compounds

1,5-ditert-butylcyclopenta-1,3-diene;manganese
CID 154410270
cyclopenta-1,3-diene;iron(2+);1,2,5-tritert-butylcyclopenta-1,3-diene
CID 157446662
[1-(2-tert-butylcyclopenta-2,4-dien-1-yl)-2,2-dimethyl-1-phenylpropyl]benzene;titanium(4+);trichloride
CID 159938385
tert-butylphosphane;bis(cyclopenta-1,3-diene);iron(2+)
CID 175965694
cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-ylpropan-2-yloxybenzene;iron(2+)
CID 167432972
cyclopenta-1,3-diene;5-iodo-N,N-dimethylcyclopenta-1,3-dien-1-amine;iron(2+)
CID 131729052
tetrakis(chromium(5+));tetrakis(cyclopenta-1,3-diene);tetrahydrate
CID 42619259
bis(cyclopenta-1,3-diene);iron;iron(2+)
CID 160503469
bis(cyclopenta-1,3-diene);iron(2+);palladium(2+)
CID 175701268
cyclopenta-1,3-diene;bis(2-methanidyl-2-methylpropane);zirconium(3+)
CID 158830131
[1-tert-butyl-2,2-dimethyl-1-[5-(2,2,4,4-tetramethyl-3-phosphanylpentan-3-yl)cyclopenta-1,3-dien-1-yl]propyl]phosphane;cyclopentane;iron
CID 174740480
bis(cyclopenta-1,3-diene);di(cyclopenta-2,4-dien-1-yl)mercury;bis(iron(2+))
CID 15959857

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+) (CID 172702522) is cyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+) is CC(C)(C)c1ccc[c-]1C(C)(C)C.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+)?
The InChIKey is DDPLPPBRBCSNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21.C5H5.Fe/c1-12(2,3)10-8-7-9-11(10)13(4,5)6;1-2-4-5-3-1;/h7-9H,1-6H3;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+)?
cyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+) has a molecular weight of 298.25 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 172702522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).