cobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide

C66H56B2CoN10 — CID 139155478

IUPACcobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide
SMILES[Co+2].c1ccc(C(c2ccccc2)c2ccn([BH-](n3ccc(C(c4ccccc4)c4ccccc4)n3)n3ccc(C(c4ccccc4)c4ccccc4)n3)n2)cc1.c1ccc([B-](c2ccccc2)(n2cccn2)n2cccn2)cc1
InChIInChI=1S/C48H40BN6.C18H16BN4.Co/c1-7-19-37(20-8-1)46(38-21-9-2-10-22-38)43-31-34-53(50-43)49(54-35-32-44(51-54)47(39-23-11-3-12-24-39)40-25-13-4-14-26-40)55-36-33-45(52-55)48(41-27-15-5-16-28-41)42-29-17-6-18-30-42;1-3-9-17(10-4-1)19(22-15-7-13-20-22,23-16-8-14-21-23)18-11-5-2-6-12-18;/h1-36,46-49H;1-16H;/q2*-1;+2
InChIKeyIMIWRBKQCQKCGZ-UHFFFAOYSA-N
MW1069.80 g/mol
LogP11.21
Rot. Bonds16

About cobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide

cobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide (PubChem CID 139155478) has the molecular formula C66H56B2CoN10 and a molecular weight of 1069.80 g/mol. Its IUPAC name is cobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namecobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide
PubChem CID139155478
Molecular FormulaC66H56B2CoN10
Molecular Weight1069.80 g/mol
Exact Mass1069.42
IUPAC Namecobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide
SMILES[Co+2].c1ccc(C(c2ccccc2)c2ccn([BH-](n3ccc(C(c4ccccc4)c4ccccc4)n3)n3ccc(C(c4ccccc4)c4ccccc4)n3)n2)cc1.c1ccc([B-](c2ccccc2)(n2cccn2)n2cccn2)cc1
InChIInChI=1S/C48H40BN6.C18H16BN4.Co/c1-7-19-37(20-8-1)46(38-21-9-2-10-22-38)43-31-34-53(50-43)49(54-35-32-44(51-54)47(39-23-11-3-12-24-39)40-25-13-4-14-26-40)55-36-33-45(52-55)48(41-27-15-5-16-28-41)42-29-17-6-18-30-42;1-3-9-17(10-4-1)19(22-15-7-13-20-22,23-16-8-14-21-23)18-11-5-2-6-12-18;/h1-36,46-49H;1-16H;/q2*-1;+2
InChIKeyIMIWRBKQCQKCGZ-UHFFFAOYSA-N
XLogP11.21
TPSA89.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.80
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide?
The IUPAC name of cobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide (CID 139155478) is cobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide.
What is the SMILES notation for cobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide?
The canonical SMILES for cobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide is [Co+2].c1ccc(C(c2ccccc2)c2ccn([BH-](n3ccc(C(c4ccccc4)c4ccccc4)n3)n3ccc(C(c4ccccc4)c4ccccc4)n3)n2)cc1.c1ccc([B-](c2ccccc2)(n2cccn2)n2cccn2)cc1.
What is the InChIKey of cobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide?
The InChIKey is IMIWRBKQCQKCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40BN6.C18H16BN4.Co/c1-7-19-37(20-8-1)46(38-21-9-2-10-22-38)43-31-34-53(50-43)49(54-35-32-44(51-54)47(39-23-11-3-12-24-39)40-25-13-4-14-26-40)55-36-33-45(52-55)48(41-27-15-5-16-28-41)42-29-17-6-18-30-42;1-3-9-17(10-4-1)19(22-15-7-13-20-22,23-16-8-14-21-23)18-11-5-2-6-12-18;/h1-36,46-49H;1-16H;/q2*-1;+2.
What are the key properties of cobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide?
cobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide has a molecular weight of 1069.80 g/mol, XLogP of 11.21, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);diphenyl-di(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139155478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).