cobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

C42H40BCl2CoF3N8O3S — CID 139154726

IUPACcobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.ClCCl.O=S(=O)([O-])C(F)(F)F.[Co+2].c1ccncc1.c1ccncc1
InChIInChI=1S/C30H28BN6.2C5H5N.CH2Cl2.CHF3O3S.Co/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;2*1-2-4-6-5-3-1;2-1-3;2-1(3,4)8(5,6)7;/h4-21,31H,1-3H3;2*1-5H;1H2;(H,5,6,7);/q-1;;;;;+2/p-1
InChIKeyCCFAUXQTNJHMRN-UHFFFAOYSA-M
MW934.55 g/mol
LogP9.50
Rot. Bonds6

About cobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

cobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139154726) has the molecular formula C42H40BCl2CoF3N8O3S and a molecular weight of 934.55 g/mol. Its IUPAC name is cobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namecobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
PubChem CID139154726
Molecular FormulaC42H40BCl2CoF3N8O3S
Molecular Weight934.55 g/mol
Exact Mass933.17
IUPAC Namecobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.ClCCl.O=S(=O)([O-])C(F)(F)F.[Co+2].c1ccncc1.c1ccncc1
InChIInChI=1S/C30H28BN6.2C5H5N.CH2Cl2.CHF3O3S.Co/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;2*1-2-4-6-5-3-1;2-1-3;2-1(3,4)8(5,6)7;/h4-21,31H,1-3H3;2*1-5H;1H2;(H,5,6,7);/q-1;;;;;+2/p-1
InChIKeyCCFAUXQTNJHMRN-UHFFFAOYSA-M
XLogP9.50
TPSA136.44 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.55
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Related Compounds

Dichloromethane;nickel(2+);2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139154727
Cobalt(2+);dichloromethane;2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139154728
Oxidanium;bis(trifluoromethylsulfonyl)azanide;cobalt(3+);(4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide
CID 168335660
Bis(trifluoromethylsulfonyl)azanide;cobalt(3+);(4-methylphenyl)-[6-[(4-methylphenyl)-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide
CID 168335665
Carbanide;2,5-diphenyl-4-(2,2,2-trideuterioethyl)pyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate
CID 159169790
Carbanide;4-ethyl-2,5-diphenylpyridine;iridium;iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenylpyridine);trifluoromethanesulfonate
CID 159169791
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide
CID 159496384
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-methyl-6-(3-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;tetra(pyrazol-1-yl)boranuide
CID 162165442

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of cobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139154726) is cobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for cobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for cobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.ClCCl.O=S(=O)([O-])C(F)(F)F.[Co+2].c1ccncc1.c1ccncc1.
What is the InChIKey of cobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is CCFAUXQTNJHMRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.2C5H5N.CH2Cl2.CHF3O3S.Co/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;2*1-2-4-6-5-3-1;2-1-3;2-1(3,4)8(5,6)7;/h4-21,31H,1-3H3;2*1-5H;1H2;(H,5,6,7);/q-1;;;;;+2/p-1.
What are the key properties of cobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
cobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 934.55 g/mol, XLogP of 9.50, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139154726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).