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'}

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Related Compounds

CID 139136446
CID 139136446
CID 139149092
CID 139149092
CID 139048632
CID 139048632
CID 139048633
CID 139048633
CID 139054408
CID 139054408
CID 139070326
CID 139070326
CID 139106310
CID 139106310
CID 139119627
CID 139119627
CID 139130249
CID 139130249
CID 139136445
CID 139136445
CID 139142494
CID 139142494
CID 139143542
CID 139143542

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).