cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide

C60H45BCoN6O2 — CID 139149093

IUPACcobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
SMILESO=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Co+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H34BN6.C15H12O2.Co/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h1-33,46H;1-11,16H;/q-1;;+2/p-1/b;14-11-;
InChIKeyGLORSWQGQZGRBC-CKWHXWLXSA-M
MW951.81 g/mol
LogP12.21
Rot. Bonds12

About cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide

cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide (PubChem CID 139149093) has the molecular formula C60H45BCoN6O2 and a molecular weight of 951.81 g/mol. Its IUPAC name is cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namecobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
PubChem CID139149093
Molecular FormulaC60H45BCoN6O2
Molecular Weight951.81 g/mol
Exact Mass951.30
IUPAC Namecobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
SMILESO=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Co+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H34BN6.C15H12O2.Co/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h1-33,46H;1-11,16H;/q-1;;+2/p-1/b;14-11-;
InChIKeyGLORSWQGQZGRBC-CKWHXWLXSA-M
XLogP12.21
TPSA93.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.81
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
The IUPAC name of cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide (CID 139149093) is cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide.
What is the SMILES notation for cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
The canonical SMILES for cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide is O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Co+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.
What is the InChIKey of cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
The InChIKey is GLORSWQGQZGRBC-CKWHXWLXSA-M. The full InChI is InChI=1S/C45H34BN6.C15H12O2.Co/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h1-33,46H;1-11,16H;/q-1;;+2/p-1/b;14-11-;.
What are the key properties of cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide has a molecular weight of 951.81 g/mol, XLogP of 12.21, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139149093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).