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

C22H34Fe — CID 157446662

IUPACcyclopenta-1,3-diene;iron(2+);1,2,5-tritert-butylcyclopenta-1,3-diene
SMILESCC(C)(C)c1cc[c-](C(C)(C)C)c1C(C)(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C17H29.C5H5.Fe/c1-15(2,3)12-10-11-13(16(4,5)6)14(12)17(7,8)9;1-2-4-5-3-1;/h10-11H,1-9H3;1-5H;/q2*-1;+2
InChIKeyBSHOJFSSGZRFKT-UHFFFAOYSA-N
MW354.36 g/mol
LogP6.70
Rot. Bonds

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

cyclopenta-1,3-diene;iron(2+);1,2,5-tritert-butylcyclopenta-1,3-diene (PubChem CID 157446662) has the molecular formula C22H34Fe and a molecular weight of 354.36 g/mol. Its IUPAC name is cyclopenta-1,3-diene;iron(2+);1,2,5-tritert-butylcyclopenta-1,3-diene.

Molecular Properties

Compound Namecyclopenta-1,3-diene;iron(2+);1,2,5-tritert-butylcyclopenta-1,3-diene
PubChem CID157446662
Molecular FormulaC22H34Fe
Molecular Weight354.36 g/mol
Exact Mass354.20
IUPAC Namecyclopenta-1,3-diene;iron(2+);1,2,5-tritert-butylcyclopenta-1,3-diene
SMILESCC(C)(C)c1cc[c-](C(C)(C)C)c1C(C)(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C17H29.C5H5.Fe/c1-15(2,3)12-10-11-13(16(4,5)6)14(12)17(7,8)9;1-2-4-5-3-1;/h10-11H,1-9H3;1-5H;/q2*-1;+2
InChIKeyBSHOJFSSGZRFKT-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.36
LogP ≤ 56.70
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

cyclopenta-1,3-diene;1,5-ditert-butylcyclopenta-1,3-diene;iron(2+)
CID 172702522
tert-butylphosphane;bis(cyclopenta-1,3-diene);iron(2+)
CID 175965694
2,5-ditert-butyl-1-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;zirconium(3+);dichloride
CID 159750562
cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-ylpropan-2-yloxybenzene;iron(2+)
CID 167432972
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
1,5-ditert-butylcyclopenta-1,3-diene;manganese
CID 154410270
cyclopenta-1,3-diene;1,4-dichlorobenzene;iron(2+)
CID 15191942
cyclopenta-1,3-diene;2,3-dimethylcyclopenta-1,4-dien-1-amine;iron(2+)
CID 172687333
6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+)
CID 131722944
cyclopenta-1,3-diene;iron(2+);1-(2-methylbutan-2-yl)cyclopenta-1,3-diene
CID 75059444

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;iron(2+);1,2,5-tritert-butylcyclopenta-1,3-diene?
The IUPAC name of cyclopenta-1,3-diene;iron(2+);1,2,5-tritert-butylcyclopenta-1,3-diene (CID 157446662) is cyclopenta-1,3-diene;iron(2+);1,2,5-tritert-butylcyclopenta-1,3-diene.
What is the SMILES notation for cyclopenta-1,3-diene;iron(2+);1,2,5-tritert-butylcyclopenta-1,3-diene?
The canonical SMILES for cyclopenta-1,3-diene;iron(2+);1,2,5-tritert-butylcyclopenta-1,3-diene is CC(C)(C)c1cc[c-](C(C)(C)C)c1C(C)(C)C.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;iron(2+);1,2,5-tritert-butylcyclopenta-1,3-diene?
The InChIKey is BSHOJFSSGZRFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29.C5H5.Fe/c1-15(2,3)12-10-11-13(16(4,5)6)14(12)17(7,8)9;1-2-4-5-3-1;/h10-11H,1-9H3;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;iron(2+);1,2,5-tritert-butylcyclopenta-1,3-diene?
cyclopenta-1,3-diene;iron(2+);1,2,5-tritert-butylcyclopenta-1,3-diene has a molecular weight of 354.36 g/mol, XLogP of 6.70, 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;iron(2+);1,2,5-tritert-butylcyclopenta-1,3-diene is sourced from PubChem (CID 157446662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).