bromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane)

C63H54BrCl3N2NiO4P2Zn — CID 157160190

IUPACbromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane)
SMILESCOC(=O)c1cccnc1Cc1ccccc1.Cl[Ni]Cl.O=C(O)c1cccnc1Cl.[CH2-]c1ccccc1.[Zn+]Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C14H13NO2.C7H7.C6H4ClNO2.BrH.2ClH.Ni.Zn/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17-14(16)12-8-5-9-15-13(12)10-11-6-3-2-4-7-11;1-7-5-3-2-4-6-7;7-5-4(6(9)10)2-1-3-8-5;;;;;/h2*1-15H;2-9H,10H2,1H3;2-6H,1H2;1-3H,(H,9,10);3*1H;;/q;;;-1;;;;;2*+2/p-3
InChIKeyAMGYRXLZUHYVFZ-UHFFFAOYSA-K
MW1275.43 g/mol
LogP14.87
Rot. Bonds10

About bromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane)

bromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane) (PubChem CID 157160190) has the molecular formula C63H54BrCl3N2NiO4P2Zn and a molecular weight of 1275.43 g/mol. Its IUPAC name is bromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane).

Molecular Properties

Compound Namebromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane)
PubChem CID157160190
Molecular FormulaC63H54BrCl3N2NiO4P2Zn
Molecular Weight1275.43 g/mol
Exact Mass1270.05
IUPAC Namebromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane)
SMILESCOC(=O)c1cccnc1Cc1ccccc1.Cl[Ni]Cl.O=C(O)c1cccnc1Cl.[CH2-]c1ccccc1.[Zn+]Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C14H13NO2.C7H7.C6H4ClNO2.BrH.2ClH.Ni.Zn/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17-14(16)12-8-5-9-15-13(12)10-11-6-3-2-4-7-11;1-7-5-3-2-4-6-7;7-5-4(6(9)10)2-1-3-8-5;;;;;/h2*1-15H;2-9H,10H2,1H3;2-6H,1H2;1-3H,(H,9,10);3*1H;;/q;;;-1;;;;;2*+2/p-3
InChIKeyAMGYRXLZUHYVFZ-UHFFFAOYSA-K
XLogP14.87
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.43
LogP ≤ 514.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-Boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane)
CID 158581126
Methyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate
CID 23462969
Methyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate
CID 23462978
Butyl 2-chloro-6-ethyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate
CID 23462990
Methyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate
CID 23462991
Hexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate
CID 23463005
Methyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate
CID 23463013
(5-Methoxycarbonyl-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)
CID 54198695
6-Iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)
CID 54473710
(5-Methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)
CID 54544466
2-Chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid
CID 57291297
2-Chloro-6-phenyl-5-pyridin-4-ylpyridine-3-carboxylic acid
CID 57920188

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane)?
The IUPAC name of bromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane) (CID 157160190) is bromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane).
What is the SMILES notation for bromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane)?
The canonical SMILES for bromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane) is COC(=O)c1cccnc1Cc1ccccc1.Cl[Ni]Cl.O=C(O)c1cccnc1Cl.[CH2-]c1ccccc1.[Zn+]Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane)?
The InChIKey is AMGYRXLZUHYVFZ-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H15P.C14H13NO2.C7H7.C6H4ClNO2.BrH.2ClH.Ni.Zn/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17-14(16)12-8-5-9-15-13(12)10-11-6-3-2-4-7-11;1-7-5-3-2-4-6-7;7-5-4(6(9)10)2-1-3-8-5;;;;;/h2*1-15H;2-9H,10H2,1H3;2-6H,1H2;1-3H,(H,9,10);3*1H;;/q;;;-1;;;;;2*+2/p-3.
What are the key properties of bromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane)?
bromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane) has a molecular weight of 1275.43 g/mol, XLogP of 14.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane) is sourced from PubChem (CID 157160190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).