iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene

C45H80Fe — CID 158859711

IUPACiron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene
SMILESCCCCCc1c[c-](CCCCC)c(CCCCC)c1CCCCC.CCCCCc1cc[c-](CCCCC)c1CCCCC.[Fe+2]
InChIInChI=1S/C25H45.C20H35.Fe/c1-5-9-13-17-22-21-23(18-14-10-6-2)25(20-16-12-8-4)24(22)19-15-11-7-3;1-4-7-10-13-18-16-17-19(14-11-8-5-2)20(18)15-12-9-6-3;/h21H,5-20H2,1-4H3;16-17H,4-15H2,1-3H3;/q2*-1;+2
InChIKeyJAMSEQNJWRUCMV-UHFFFAOYSA-N
MW676.98 g/mol
LogP14.94
Rot. Bonds28

About iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene

iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene (PubChem CID 158859711) has the molecular formula C45H80Fe and a molecular weight of 676.98 g/mol. Its IUPAC name is iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene.

Molecular Properties

Compound Nameiron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene
PubChem CID158859711
Molecular FormulaC45H80Fe
Molecular Weight676.98 g/mol
Exact Mass676.56
IUPAC Nameiron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene
SMILESCCCCCc1c[c-](CCCCC)c(CCCCC)c1CCCCC.CCCCCc1cc[c-](CCCCC)c1CCCCC.[Fe+2]
InChIInChI=1S/C25H45.C20H35.Fe/c1-5-9-13-17-22-21-23(18-14-10-6-2)25(20-16-12-8-4)24(22)19-15-11-7-3;1-4-7-10-13-18-16-17-19(14-11-8-5-2)20(18)15-12-9-6-3;/h21H,5-20H2,1-4H3;16-17H,4-15H2,1-3H3;/q2*-1;+2
InChIKeyJAMSEQNJWRUCMV-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

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CID 91255551
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Frequently Asked Questions

What is the IUPAC name of iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene?
The IUPAC name of iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene (CID 158859711) is iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene.
What is the SMILES notation for iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene?
The canonical SMILES for iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene is CCCCCc1c[c-](CCCCC)c(CCCCC)c1CCCCC.CCCCCc1cc[c-](CCCCC)c1CCCCC.[Fe+2].
What is the InChIKey of iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene?
The InChIKey is JAMSEQNJWRUCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45.C20H35.Fe/c1-5-9-13-17-22-21-23(18-14-10-6-2)25(20-16-12-8-4)24(22)19-15-11-7-3;1-4-7-10-13-18-16-17-19(14-11-8-5-2)20(18)15-12-9-6-3;/h21H,5-20H2,1-4H3;16-17H,4-15H2,1-3H3;/q2*-1;+2.
What are the key properties of iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene?
iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-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 iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene is sourced from PubChem (CID 158859711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).