bis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+)

C26H26Fe — CID 173449048

IUPACbis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+)
SMILESCCc1cccc(C2=[C-]CC=C2)c1.CCc1cccc(C2=[C-]CC=C2)c1.[Fe+2]
InChIInChI=1S/2C13H13.Fe/c2*1-2-11-6-5-9-13(10-11)12-7-3-4-8-12;/h2*3,5-7,9-10H,2,4H2,1H3;/q2*-1;+2
InChIKeyDHEHPMLNLYMUFA-UHFFFAOYSA-N
MW394.34 g/mol
LogP6.79
Rot. Bonds4

About bis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+)

bis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+) (PubChem CID 173449048) has the molecular formula C26H26Fe and a molecular weight of 394.34 g/mol. Its IUPAC name is bis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+).

Molecular Properties

Compound Namebis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+)
PubChem CID173449048
Molecular FormulaC26H26Fe
Molecular Weight394.34 g/mol
Exact Mass394.14
IUPAC Namebis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+)
SMILESCCc1cccc(C2=[C-]CC=C2)c1.CCc1cccc(C2=[C-]CC=C2)c1.[Fe+2]
InChIInChI=1S/2C13H13.Fe/c2*1-2-11-6-5-9-13(10-11)12-7-3-4-8-12;/h2*3,5-7,9-10H,2,4H2,1H3;/q2*-1;+2
InChIKeyDHEHPMLNLYMUFA-UHFFFAOYSA-N
XLogP6.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 56.79
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

CID 21261146
CID 21261146
bis(cyclopenta-1,4-dien-1-ylbenzene);hafnium(4+);dichloride
CID 87162514
1-ethyl-3-(3-ethylphenyl)benzene;methanediamine
CID 134305122
1-ethyl-3-phenylbenzene;propane
CID 145466525
CID 143725407
CID 143725407
4-[2-[3-(3-ethylphenyl)phenyl]ethyl]-1,2-dimethylbenzene;propane
CID 142939514
2-chloro-5-(3-ethylphenyl)-1,3,4-thiadiazole
CID 84689498
CID 173391812
CID 173391812
2-chloro-4-(3-ethylphenyl)aniline
CID 107607723
3-(3-ethylphenyl)-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine
CID 178022259
1-(cyclopenten-1-yl)-3-ethylbenzene
CID 150038246
1-ethyl-3-(2-phenylethyl)benzene;molecular hydrogen
CID 142077285

Frequently Asked Questions

What is the IUPAC name of bis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+)?
The IUPAC name of bis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+) (CID 173449048) is bis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+).
What is the SMILES notation for bis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+)?
The canonical SMILES for bis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+) is CCc1cccc(C2=[C-]CC=C2)c1.CCc1cccc(C2=[C-]CC=C2)c1.[Fe+2].
What is the InChIKey of bis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+)?
The InChIKey is DHEHPMLNLYMUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13.Fe/c2*1-2-11-6-5-9-13(10-11)12-7-3-4-8-12;/h2*3,5-7,9-10H,2,4H2,1H3;/q2*-1;+2.
What are the key properties of bis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+)?
bis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+) has a molecular weight of 394.34 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyclopenta-1,4-dien-1-yl-3-ethylbenzene);iron(2+) is sourced from PubChem (CID 173449048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).