iron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene)

C70H130Fe — CID 140977386

IUPACiron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene)
SMILESCCCCCCc1c(CCCCCC)c(CCCCCC)[c-](CCCCCC)c1CCCCCC.CCCCCCc1c(CCCCCC)c(CCCCCC)[c-](CCCCCC)c1CCCCCC.[Fe+2]
InChIInChI=1S/2C35H65.Fe/c2*1-6-11-16-21-26-31-32(27-22-17-12-7-2)34(29-24-19-14-9-4)35(30-25-20-15-10-5)33(31)28-23-18-13-8-3;/h2*6-30H2,1-5H3;/q2*-1;+2
InChIKeyOSHDKHYNNWNYOT-UHFFFAOYSA-N
MW1027.65 g/mol
LogP24.04
Rot. Bonds50

About iron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene)

iron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene) (PubChem CID 140977386) has the molecular formula C70H130Fe and a molecular weight of 1027.65 g/mol. Its IUPAC name is iron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene).

Molecular Properties

Compound Nameiron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene)
PubChem CID140977386
Molecular FormulaC70H130Fe
Molecular Weight1027.65 g/mol
Exact Mass1026.95
IUPAC Nameiron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene)
SMILESCCCCCCc1c(CCCCCC)c(CCCCCC)[c-](CCCCCC)c1CCCCCC.CCCCCCc1c(CCCCCC)c(CCCCCC)[c-](CCCCCC)c1CCCCCC.[Fe+2]
InChIInChI=1S/2C35H65.Fe/c2*1-6-11-16-21-26-31-32(27-22-17-12-7-2)34(29-24-19-14-9-4)35(30-25-20-15-10-5)33(31)28-23-18-13-8-3;/h2*6-30H2,1-5H3;/q2*-1;+2
InChIKeyOSHDKHYNNWNYOT-UHFFFAOYSA-N
XLogP24.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds50
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.65
LogP ≤ 524.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene
CID 158268933
iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene
CID 158859711
4,5-dihexyl-3,6-dimethylpyridazine
CID 58250570
2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene
CID 175202039
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
methanamine;tris(octane)
CID 173014836
decane;methanamine
CID 159574300
methanamine;octane
CID 174301406
methanamine;nonane
CID 155694820
2,3-dihexylbenzene-1,4-diol
CID 69329716
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene
CID 59510137

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene)?
The IUPAC name of iron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene) (CID 140977386) is iron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene).
What is the SMILES notation for iron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene)?
The canonical SMILES for iron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene) is CCCCCCc1c(CCCCCC)c(CCCCCC)[c-](CCCCCC)c1CCCCCC.CCCCCCc1c(CCCCCC)c(CCCCCC)[c-](CCCCCC)c1CCCCCC.[Fe+2].
What is the InChIKey of iron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene)?
The InChIKey is OSHDKHYNNWNYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H65.Fe/c2*1-6-11-16-21-26-31-32(27-22-17-12-7-2)34(29-24-19-14-9-4)35(30-25-20-15-10-5)33(31)28-23-18-13-8-3;/h2*6-30H2,1-5H3;/q2*-1;+2.
What are the key properties of iron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene)?
iron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene) has a molecular weight of 1027.65 g/mol, XLogP of 24.04, 50 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene) is sourced from PubChem (CID 140977386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).