2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene

C45H80Fe — CID 158268933

IUPAC2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene
SMILESCCCCCc1c(CCCCC)c(CCCCC)[c-](CCCCC)c1CCCCC.CCCCCc1cc[c-](CCCCC)c1.[Fe+2]
InChIInChI=1S/C30H55.C15H25.Fe/c1-6-11-16-21-26-27(22-17-12-7-2)29(24-19-14-9-4)30(25-20-15-10-5)28(26)23-18-13-8-3;1-3-5-7-9-14-11-12-15(13-14)10-8-6-4-2;/h6-25H2,1-5H3;11-13H,3-10H2,1-2H3;/q2*-1;+2
InChIKeyGIUHALWOTSCYGI-UHFFFAOYSA-N
MW676.98 g/mol
LogP14.94
Rot. Bonds28

About 2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene

2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene (PubChem CID 158268933) has the molecular formula C45H80Fe and a molecular weight of 676.98 g/mol. Its IUPAC name is 2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene.

Molecular Properties

Compound Name2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene
PubChem CID158268933
Molecular FormulaC45H80Fe
Molecular Weight676.98 g/mol
Exact Mass676.56
IUPAC Name2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene
SMILESCCCCCc1c(CCCCC)c(CCCCC)[c-](CCCCC)c1CCCCC.CCCCCc1cc[c-](CCCCC)c1.[Fe+2]
InChIInChI=1S/C30H55.C15H25.Fe/c1-6-11-16-21-26-27(22-17-12-7-2)29(24-19-14-9-4)30(25-20-15-10-5)28(26)23-18-13-8-3;1-3-5-7-9-14-11-12-15(13-14)10-8-6-4-2;/h6-25H2,1-5H3;11-13H,3-10H2,1-2H3;/q2*-1;+2
InChIKeyGIUHALWOTSCYGI-UHFFFAOYSA-N
XLogP14.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.98
LogP ≤ 514.94
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

iron(2+);bis(1,2,3,4,5-pentahexylcyclopenta-1,3-diene)
CID 140977386
magnesium bis(2,5-dibutylcyclopenta-1,3-diene)
CID 169222882
iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene
CID 158859711
bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+)
CID 154068384
bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
CID 52987681
bis(2-butyl-5-methylcyclopenta-1,3-diene);vanadium(2+)
CID 154047489
1-pentyl-4-(4-pentylphenyl)selanylbenzene
CID 175028918
1-butyl-4-nonylbenzene
CID 59545302
1-methyl-4-octylbenzene
CID 11052746
4-dodecylpyridin-1-ium iodide
CID 175685302
2,5-dipropylcyclopenta-1,3-diene;1,3-dipropylcyclopentane;iron
CID 173240829
2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene
CID 175202039

Frequently Asked Questions

What is the IUPAC name of 2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene?
The IUPAC name of 2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene (CID 158268933) is 2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene.
What is the SMILES notation for 2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene?
The canonical SMILES for 2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene is CCCCCc1c(CCCCC)c(CCCCC)[c-](CCCCC)c1CCCCC.CCCCCc1cc[c-](CCCCC)c1.[Fe+2].
What is the InChIKey of 2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene?
The InChIKey is GIUHALWOTSCYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55.C15H25.Fe/c1-6-11-16-21-26-27(22-17-12-7-2)29(24-19-14-9-4)30(25-20-15-10-5)28(26)23-18-13-8-3;1-3-5-7-9-14-11-12-15(13-14)10-8-6-4-2;/h6-25H2,1-5H3;11-13H,3-10H2,1-2H3;/q2*-1;+2.
What are the key properties of 2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene?
2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene has a molecular weight of 676.98 g/mol, XLogP of 14.94, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dipentylcyclopenta-1,3-diene;iron(2+);1,2,3,4,5-pentapentylcyclopenta-1,3-diene is sourced from PubChem (CID 158268933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).