cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate

C41H38BCoF3N8O3S — CID 139154723

IUPACcobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate
SMILESCc1cc(-c2ccccc2)[nH]n1.Cc1cc(-c2ccccc2)n([BH-](n2nc(-c3ccccc3)cc2C)n2nc(-c3ccccc3)cc2C)n1.O=S(=O)([O-])C(F)(F)F.[Co+2]
InChIInChI=1S/C30H28BN6.C10H10N2.CHF3O3S.Co/c1-22-19-30(27-17-11-6-12-18-27)37(32-22)31(35-23(2)20-28(33-35)25-13-7-4-8-14-25)36-24(3)21-29(34-36)26-15-9-5-10-16-26;1-8-7-10(12-11-8)9-5-3-2-4-6-9;2-1(3,4)8(5,6)7;/h4-21,31H,1-3H3;2-7H,1H3,(H,11,12);(H,5,6,7);/q-1;;;+2/p-1
InChIKeyJQNGPCLPCGPRCH-UHFFFAOYSA-M
MW849.61 g/mol
LogP8.30
Rot. Bonds7

About cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate

cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate (PubChem CID 139154723) has the molecular formula C41H38BCoF3N8O3S and a molecular weight of 849.61 g/mol. Its IUPAC name is cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate.

Molecular Properties

Compound Namecobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate
PubChem CID139154723
Molecular FormulaC41H38BCoF3N8O3S
Molecular Weight849.61 g/mol
Exact Mass849.22
IUPAC Namecobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate
SMILESCc1cc(-c2ccccc2)[nH]n1.Cc1cc(-c2ccccc2)n([BH-](n2nc(-c3ccccc3)cc2C)n2nc(-c3ccccc3)cc2C)n1.O=S(=O)([O-])C(F)(F)F.[Co+2]
InChIInChI=1S/C30H28BN6.C10H10N2.CHF3O3S.Co/c1-22-19-30(27-17-11-6-12-18-27)37(32-22)31(35-23(2)20-28(33-35)25-13-7-4-8-14-25)36-24(3)21-29(34-36)26-15-9-5-10-16-26;1-8-7-10(12-11-8)9-5-3-2-4-6-9;2-1(3,4)8(5,6)7;/h4-21,31H,1-3H3;2-7H,1H3,(H,11,12);(H,5,6,7);/q-1;;;+2/p-1
InChIKeyJQNGPCLPCGPRCH-UHFFFAOYSA-M
XLogP8.30
TPSA139.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.61
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate?
The IUPAC name of cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate (CID 139154723) is cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate.
What is the SMILES notation for cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate?
The canonical SMILES for cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate is Cc1cc(-c2ccccc2)[nH]n1.Cc1cc(-c2ccccc2)n([BH-](n2nc(-c3ccccc3)cc2C)n2nc(-c3ccccc3)cc2C)n1.O=S(=O)([O-])C(F)(F)F.[Co+2].
What is the InChIKey of cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate?
The InChIKey is JQNGPCLPCGPRCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.C10H10N2.CHF3O3S.Co/c1-22-19-30(27-17-11-6-12-18-27)37(32-22)31(35-23(2)20-28(33-35)25-13-7-4-8-14-25)36-24(3)21-29(34-36)26-15-9-5-10-16-26;1-8-7-10(12-11-8)9-5-3-2-4-6-9;2-1(3,4)8(5,6)7;/h4-21,31H,1-3H3;2-7H,1H3,(H,11,12);(H,5,6,7);/q-1;;;+2/p-1.
What are the key properties of cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate?
cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate has a molecular weight of 849.61 g/mol, XLogP of 8.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate is sourced from PubChem (CID 139154723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).