cobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)

C54H75CoN6O3 — CID 139157249

IUPACcobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)
SMILESCc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])n[nH]1.Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])n[nH]1.Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])n[nH]1.[Co+3]
InChIInChI=1S/3C18H26N2O.Co/c3*1-11-8-15(20-19-11)13-9-12(17(2,3)4)10-14(16(13)21)18(5,6)7;/h3*8-10,21H,1-7H3,(H,19,20);/q;;;+3/p-3
InChIKeyWBTOJBWCPLXCHU-UHFFFAOYSA-K
MW915.17 g/mol
LogP12.16
Rot. Bonds3

About cobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)

cobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate) (PubChem CID 139157249) has the molecular formula C54H75CoN6O3 and a molecular weight of 915.17 g/mol. Its IUPAC name is cobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate).

Molecular Properties

Compound Namecobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)
PubChem CID139157249
Molecular FormulaC54H75CoN6O3
Molecular Weight915.17 g/mol
Exact Mass914.52
IUPAC Namecobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)
SMILESCc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])n[nH]1.Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])n[nH]1.Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])n[nH]1.[Co+3]
InChIInChI=1S/3C18H26N2O.Co/c3*1-11-8-15(20-19-11)13-9-12(17(2,3)4)10-14(16(13)21)18(5,6)7;/h3*8-10,21H,1-7H3,(H,19,20);/q;;;+3/p-3
InChIKeyWBTOJBWCPLXCHU-UHFFFAOYSA-K
XLogP12.16
TPSA155.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.17
LogP ≤ 512.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)?
The IUPAC name of cobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate) (CID 139157249) is cobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate).
What is the SMILES notation for cobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)?
The canonical SMILES for cobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate) is Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])n[nH]1.Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])n[nH]1.Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])n[nH]1.[Co+3].
What is the InChIKey of cobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)?
The InChIKey is WBTOJBWCPLXCHU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H26N2O.Co/c3*1-11-8-15(20-19-11)13-9-12(17(2,3)4)10-14(16(13)21)18(5,6)7;/h3*8-10,21H,1-7H3,(H,19,20);/q;;;+3/p-3.
What are the key properties of cobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate)?
cobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate) has a molecular weight of 915.17 g/mol, XLogP of 12.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);tris(2,4-ditert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenolate) is sourced from PubChem (CID 139157249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).