bis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide)

C132H112B4Co2N20 — CID 139155479

IUPACbis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide)
SMILES[BH2-](n1ccc(-c2ccccc2)n1)n1ccc(-c2ccccc2)n1.[BH2-](n1ccc(-c2ccccc2)n1)n1ccc(-c2ccccc2)n1.[Co+2].[Co+2].c1ccc(C(c2ccccc2)c2ccn([BH-](n3ccc(C(c4ccccc4)c4ccccc4)n3)n3ccc(C(c4ccccc4)c4ccccc4)n3)n2)cc1.c1ccc(C(c2ccccc2)c2ccn([BH-](n3ccc(C(c4ccccc4)c4ccccc4)n3)n3ccc(C(c4ccccc4)c4ccccc4)n3)n2)cc1
InChIInChI=1S/2C48H40BN6.2C18H16BN4.2Co/c2*1-7-19-37(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;2*1-3-7-15(8-4-1)17-11-13-22(20-17)19-23-14-12-18(21-23)16-9-5-2-6-10-16;;/h2*1-36,46-49H;2*1-14H,19H2;;/q4*-1;2*+2
InChIKeyZLRKFRDMTJIRNI-UHFFFAOYSA-N
MW2139.60 g/mol
LogP24.57
Rot. Bonds32

About bis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide)

bis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide) (PubChem CID 139155479) has the molecular formula C132H112B4Co2N20 and a molecular weight of 2139.60 g/mol. Its IUPAC name is bis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Namebis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide)
PubChem CID139155479
Molecular FormulaC132H112B4Co2N20
Molecular Weight2139.60 g/mol
Exact Mass2138.84
IUPAC Namebis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide)
SMILES[BH2-](n1ccc(-c2ccccc2)n1)n1ccc(-c2ccccc2)n1.[BH2-](n1ccc(-c2ccccc2)n1)n1ccc(-c2ccccc2)n1.[Co+2].[Co+2].c1ccc(C(c2ccccc2)c2ccn([BH-](n3ccc(C(c4ccccc4)c4ccccc4)n3)n3ccc(C(c4ccccc4)c4ccccc4)n3)n2)cc1.c1ccc(C(c2ccccc2)c2ccn([BH-](n3ccc(C(c4ccccc4)c4ccccc4)n3)n3ccc(C(c4ccccc4)c4ccccc4)n3)n2)cc1
InChIInChI=1S/2C48H40BN6.2C18H16BN4.2Co/c2*1-7-19-37(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;2*1-3-7-15(8-4-1)17-11-13-22(20-17)19-23-14-12-18(21-23)16-9-5-2-6-10-16;;/h2*1-36,46-49H;2*1-14H,19H2;;/q4*-1;2*+2
InChIKeyZLRKFRDMTJIRNI-UHFFFAOYSA-N
XLogP24.57
TPSA178.20 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002139.60
LogP ≤ 524.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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 bis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide)?
The IUPAC name of bis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide) (CID 139155479) is bis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide).
What is the SMILES notation for bis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide)?
The canonical SMILES for bis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide) is [BH2-](n1ccc(-c2ccccc2)n1)n1ccc(-c2ccccc2)n1.[BH2-](n1ccc(-c2ccccc2)n1)n1ccc(-c2ccccc2)n1.[Co+2].[Co+2].c1ccc(C(c2ccccc2)c2ccn([BH-](n3ccc(C(c4ccccc4)c4ccccc4)n3)n3ccc(C(c4ccccc4)c4ccccc4)n3)n2)cc1.c1ccc(C(c2ccccc2)c2ccn([BH-](n3ccc(C(c4ccccc4)c4ccccc4)n3)n3ccc(C(c4ccccc4)c4ccccc4)n3)n2)cc1.
What is the InChIKey of bis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide)?
The InChIKey is ZLRKFRDMTJIRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H40BN6.2C18H16BN4.2Co/c2*1-7-19-37(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;2*1-3-7-15(8-4-1)17-11-13-22(20-17)19-23-14-12-18(21-23)16-9-5-2-6-10-16;;/h2*1-36,46-49H;2*1-14H,19H2;;/q4*-1;2*+2.
What are the key properties of bis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide)?
bis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide) has a molecular weight of 2139.60 g/mol, XLogP of 24.57, 32 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(3-phenylpyrazol-1-yl)boranuide);bis(cobalt(2+));bis(tris(3-benzhydrylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139155479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).