cobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane

C26H42Co-6 — CID 11987293

IUPACcobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane
SMILESCC(C)(C)[c-]1[cH-][cH-][c-](C(C)(C)C)[cH-]1.CC(C)(C)c1cc[c-](C(C)(C)C)c1.[Co]
InChIInChI=1S/2C13H21.Co/c2*1-12(2,3)10-7-8-11(9-10)13(4,5)6;/h2*7-9H,1-6H3;/q-5;-1;
InChIKeyHINIRYADEKTVRV-UHFFFAOYSA-N
MW413.56 g/mol
LogP8.00
Rot. Bonds

About cobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane

cobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane (PubChem CID 11987293) has the molecular formula C26H42Co-6 and a molecular weight of 413.56 g/mol. Its IUPAC name is cobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane.

Molecular Properties

Compound Namecobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane
PubChem CID11987293
Molecular FormulaC26H42Co-6
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Namecobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane
SMILESCC(C)(C)[c-]1[cH-][cH-][c-](C(C)(C)C)[cH-]1.CC(C)(C)c1cc[c-](C(C)(C)C)c1.[Co]
InChIInChI=1S/2C13H21.Co/c2*1-12(2,3)10-7-8-11(9-10)13(4,5)6;/h2*7-9H,1-6H3;/q-5;-1;
InChIKeyHINIRYADEKTVRV-UHFFFAOYSA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane?
The IUPAC name of cobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane (CID 11987293) is cobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane.
What is the SMILES notation for cobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane?
The canonical SMILES for cobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane is CC(C)(C)[c-]1[cH-][cH-][c-](C(C)(C)C)[cH-]1.CC(C)(C)c1cc[c-](C(C)(C)C)c1.[Co].
What is the InChIKey of cobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane?
The InChIKey is HINIRYADEKTVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H21.Co/c2*1-12(2,3)10-7-8-11(9-10)13(4,5)6;/h2*7-9H,1-6H3;/q-5;-1;.
What are the key properties of cobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane?
cobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane has a molecular weight of 413.56 g/mol, XLogP of 8.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane is sourced from PubChem (CID 11987293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).