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

C57H50B2CoN12 — CID 139155480

IUPACcobalt(2+);tri(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.c1cnn([BH-](n2cccn2)n2cccn2)c1
InChIInChI=1S/C48H40BN6.C9H10BN6.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;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;/h1-36,46-49H;1-10H;/q2*-1;+2
InChIKeyJQVPTOWXXABFLZ-UHFFFAOYSA-N
MW983.67 g/mol
LogP9.41
Rot. Bonds15

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

cobalt(2+);tri(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide (PubChem CID 139155480) has the molecular formula C57H50B2CoN12 and a molecular weight of 983.67 g/mol. Its IUPAC name is cobalt(2+);tri(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namecobalt(2+);tri(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide
PubChem CID139155480
Molecular FormulaC57H50B2CoN12
Molecular Weight983.67 g/mol
Exact Mass983.38
IUPAC Namecobalt(2+);tri(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.c1cnn([BH-](n2cccn2)n2cccn2)c1
InChIInChI=1S/C48H40BN6.C9H10BN6.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;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;/h1-36,46-49H;1-10H;/q2*-1;+2
InChIKeyJQVPTOWXXABFLZ-UHFFFAOYSA-N
XLogP9.41
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.67
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cobalt(2+);tri(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-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+);tri(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide?
The IUPAC name of cobalt(2+);tri(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide (CID 139155480) is cobalt(2+);tri(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide.
What is the SMILES notation for cobalt(2+);tri(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide?
The canonical SMILES for cobalt(2+);tri(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.c1cnn([BH-](n2cccn2)n2cccn2)c1.
What is the InChIKey of cobalt(2+);tri(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide?
The InChIKey is JQVPTOWXXABFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40BN6.C9H10BN6.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;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;/h1-36,46-49H;1-10H;/q2*-1;+2.
What are the key properties of cobalt(2+);tri(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide?
cobalt(2+);tri(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide has a molecular weight of 983.67 g/mol, XLogP of 9.41, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);tri(pyrazol-1-yl)boranuide;tris(3-benzhydrylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139155480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).