iron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane

C28H42Fe-6 — CID 11987317

IUPACiron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane
SMILESC=CCCC[c-]1[c-](C)[c-](C)[c-](C)[c-]1C.C=CCCC[c-]1c(C)c(C)c(C)c1C.[Fe]
InChIInChI=1S/2C14H21.Fe/c2*1-6-7-8-9-14-12(4)10(2)11(3)13(14)5;/h2*6H,1,7-9H2,2-5H3;/q-5;-1;
InChIKeyFBSZXUZEKHNKEJ-UHFFFAOYSA-N
MW434.49 g/mol
LogP8.29
Rot. Bonds8

About iron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane

iron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane (PubChem CID 11987317) has the molecular formula C28H42Fe-6 and a molecular weight of 434.49 g/mol. Its IUPAC name is iron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane.

Molecular Properties

Compound Nameiron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane
PubChem CID11987317
Molecular FormulaC28H42Fe-6
Molecular Weight434.49 g/mol
Exact Mass434.27
IUPAC Nameiron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane
SMILESC=CCCC[c-]1[c-](C)[c-](C)[c-](C)[c-]1C.C=CCCC[c-]1c(C)c(C)c(C)c1C.[Fe]
InChIInChI=1S/2C14H21.Fe/c2*1-6-7-8-9-14-12(4)10(2)11(3)13(14)5;/h2*6H,1,7-9H2,2-5H3;/q-5;-1;
InChIKeyFBSZXUZEKHNKEJ-UHFFFAOYSA-N
XLogP8.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 58.29
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane?
The IUPAC name of iron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane (CID 11987317) is iron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane.
What is the SMILES notation for iron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane?
The canonical SMILES for iron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane is C=CCCC[c-]1[c-](C)[c-](C)[c-](C)[c-]1C.C=CCCC[c-]1c(C)c(C)c(C)c1C.[Fe].
What is the InChIKey of iron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane?
The InChIKey is FBSZXUZEKHNKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H21.Fe/c2*1-6-7-8-9-14-12(4)10(2)11(3)13(14)5;/h2*6H,1,7-9H2,2-5H3;/q-5;-1;.
What are the key properties of iron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane?
iron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane has a molecular weight of 434.49 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for iron;1,2,3,4-tetramethyl-5-pent-4-enylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-pent-4-enylcyclopentane is sourced from PubChem (CID 11987317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).