dichloromethane;nickel(2+);2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

C42H38BCl2F3N8NiO3S — CID 139154727

IUPACdichloromethane;nickel(2+);2-pyridin-2-ylpyridine;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.[Ni+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C30H28BN6.C10H8N2.CH2Cl2.CHF3O3S.Ni/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;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1-3;2-1(3,4)8(5,6)7;/h4-21,31H,1-3H3;1-8H;1H2;(H,5,6,7);/q-1;;;;+2/p-1
InChIKeyLVESUPFVWARUIU-UHFFFAOYSA-M
MW932.29 g/mol
LogP9.48
Rot. Bonds7

About dichloromethane;nickel(2+);2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

dichloromethane;nickel(2+);2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139154727) has the molecular formula C42H38BCl2F3N8NiO3S and a molecular weight of 932.29 g/mol. Its IUPAC name is dichloromethane;nickel(2+);2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namedichloromethane;nickel(2+);2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
PubChem CID139154727
Molecular FormulaC42H38BCl2F3N8NiO3S
Molecular Weight932.29 g/mol
Exact Mass930.16
IUPAC Namedichloromethane;nickel(2+);2-pyridin-2-ylpyridine;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.[Ni+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C30H28BN6.C10H8N2.CH2Cl2.CHF3O3S.Ni/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;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1-3;2-1(3,4)8(5,6)7;/h4-21,31H,1-3H3;1-8H;1H2;(H,5,6,7);/q-1;;;;+2/p-1
InChIKeyLVESUPFVWARUIU-UHFFFAOYSA-M
XLogP9.48
TPSA136.44 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.29
LogP ≤ 59.48
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

Cobalt(2+);dichloromethane;bis(pyridine);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139154726
Cobalt(2+);dichloromethane;2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139154728
Bis(mu-3,5-diphenylpyrazolato-kappa^2^N:N')bis[(4,4'-dimethyl-2,2'-bipyridine-kappa^2^N,N')palladium(II)] bis(hexafluorophosphate)
CID 139071387
Cerium(3+);bis(phenyl-tris(3-pyridin-2-ylpyrazol-1-yl)boranuide);trifluoromethanesulfonate
CID 71477007
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 dichloromethane;nickel(2+);2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of dichloromethane;nickel(2+);2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139154727) is dichloromethane;nickel(2+);2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for dichloromethane;nickel(2+);2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for dichloromethane;nickel(2+);2-pyridin-2-ylpyridine;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.[Ni+2].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of dichloromethane;nickel(2+);2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is LVESUPFVWARUIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.C10H8N2.CH2Cl2.CHF3O3S.Ni/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;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1-3;2-1(3,4)8(5,6)7;/h4-21,31H,1-3H3;1-8H;1H2;(H,5,6,7);/q-1;;;;+2/p-1.
What are the key properties of dichloromethane;nickel(2+);2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
dichloromethane;nickel(2+);2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 932.29 g/mol, XLogP of 9.48, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;nickel(2+);2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139154727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).