bis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+)

C24H22Fe — CID 517163

IUPACbis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+)
SMILES[Fe+2].c1ccc(Cc2ccc[cH-]2)cc1.c1ccc(Cc2ccc[cH-]2)cc1
InChIInChI=1S/2C12H11.Fe/c2*1-2-6-11(7-3-1)10-12-8-4-5-9-12;/h2*1-9H,10H2;/q2*-1;+2
InChIKeyJTXQCTWBOBXWDL-UHFFFAOYSA-N
MW366.29 g/mol
LogP5.99
Rot. Bonds4

About bis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+)

bis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+) (PubChem CID 517163) has the molecular formula C24H22Fe and a molecular weight of 366.29 g/mol. Its IUPAC name is bis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+)
PubChem CID517163
Molecular FormulaC24H22Fe
Molecular Weight366.29 g/mol
Exact Mass366.11
IUPAC Namebis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+)
SMILES[Fe+2].c1ccc(Cc2ccc[cH-]2)cc1.c1ccc(Cc2ccc[cH-]2)cc1
InChIInChI=1S/2C12H11.Fe/c2*1-2-6-11(7-3-1)10-12-8-4-5-9-12;/h2*1-9H,10H2;/q2*-1;+2
InChIKeyJTXQCTWBOBXWDL-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.29
LogP ≤ 55.99
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

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CID 11194569
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CID 158067654
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bis(N-cyclopenta-1,3-dien-1-yl-2-phenylacetamide);iron(2+)
CID 131724440
1-benzyl-4-[2-(4-benzylphenyl)ethyl]benzene
CID 23565947
benzylbenzene;ethane;methanamine
CID 54117827
1,4-bis(4-benzylphenyl)benzene
CID 58251041
benzylbenzene;methoxymethane
CID 161110966
2-benzyl-1H-inden-1-ide;titanium(3+);difluoride
CID 174711331

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+)?
The IUPAC name of bis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+) (CID 517163) is bis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+).
What is the SMILES notation for bis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+)?
The canonical SMILES for bis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+) is [Fe+2].c1ccc(Cc2ccc[cH-]2)cc1.c1ccc(Cc2ccc[cH-]2)cc1.
What is the InChIKey of bis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+)?
The InChIKey is JTXQCTWBOBXWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11.Fe/c2*1-2-6-11(7-3-1)10-12-8-4-5-9-12;/h2*1-9H,10H2;/q2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+)?
bis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+) has a molecular weight of 366.29 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-dien-1-ylmethylbenzene);iron(2+) is sourced from PubChem (CID 517163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).