cobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)

C27H39Co — CID 173069398

IUPACcobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)
SMILESCC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.[Co+3]
InChIInChI=1S/3C9H13.Co/c3*1-6-5-7(2)9(4)8(6)3;/h3*6H,1-4H3;/q3*-1;+3
InChIKeyCYYXXRLEFTTXNT-UHFFFAOYSA-N
MW422.54 g/mol
LogP8.16
Rot. Bonds

About cobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)

cobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene) (PubChem CID 173069398) has the molecular formula C27H39Co and a molecular weight of 422.54 g/mol. Its IUPAC name is cobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene).

Molecular Properties

Compound Namecobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)
PubChem CID173069398
Molecular FormulaC27H39Co
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Namecobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)
SMILESCC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.[Co+3]
InChIInChI=1S/3C9H13.Co/c3*1-6-5-7(2)9(4)8(6)3;/h3*6H,1-4H3;/q3*-1;+3
InChIKeyCYYXXRLEFTTXNT-UHFFFAOYSA-N
XLogP8.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 58.16
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(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)?
The IUPAC name of cobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene) (CID 173069398) is cobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene).
What is the SMILES notation for cobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)?
The canonical SMILES for cobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene) is CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.[Co+3].
What is the InChIKey of cobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)?
The InChIKey is CYYXXRLEFTTXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H13.Co/c3*1-6-5-7(2)9(4)8(6)3;/h3*6H,1-4H3;/q3*-1;+3.
What are the key properties of cobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)?
cobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene) has a molecular weight of 422.54 g/mol, XLogP of 8.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene) is sourced from PubChem (CID 173069398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).