dipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)

C125H118BCl3K2N2O5P4Pd — CID 159424682

IUPACdipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
SMILESCc1cc(-c2nccc3cc(Cl)ccc23)cc(C2CC3CCC2C3)c1.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C2CC3CCC2C3)c1.Clc1ccc2c(Cl)nccc2c1.O=CO[O-].[H-].[K+].[K+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22ClN.C20H29BO2.4C18H15P.C9H5Cl2N.CH2O3.2K.Pd.H/c1-14-8-18(22-11-15-2-3-16(22)10-15)12-19(9-14)23-21-5-4-20(24)13-17(21)6-7-25-23;1-13-8-16(18-11-14-6-7-15(18)10-14)12-17(9-13)21-22-19(2,3)20(4,5)23-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-7-1-2-8-6(5-7)3-4-12-9(8)11;2-1-4-3;;;;/h4-9,12-13,15-16,22H,2-3,10-11H2,1H3;8-9,12,14-15,18H,6-7,10-11H2,1-5H3;4*1-15H;1-5H;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1
InChIKeyQLMWCFWOAIXZOD-UHFFFAOYSA-M
MW2154.01 g/mol
LogP20.84
Rot. Bonds17

About dipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)

dipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) (PubChem CID 159424682) has the molecular formula C125H118BCl3K2N2O5P4Pd and a molecular weight of 2154.01 g/mol. Its IUPAC name is dipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Namedipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
PubChem CID159424682
Molecular FormulaC125H118BCl3K2N2O5P4Pd
Molecular Weight2154.01 g/mol
Exact Mass2150.55
IUPAC Namedipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
SMILESCc1cc(-c2nccc3cc(Cl)ccc23)cc(C2CC3CCC2C3)c1.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C2CC3CCC2C3)c1.Clc1ccc2c(Cl)nccc2c1.O=CO[O-].[H-].[K+].[K+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22ClN.C20H29BO2.4C18H15P.C9H5Cl2N.CH2O3.2K.Pd.H/c1-14-8-18(22-11-15-2-3-16(22)10-15)12-19(9-14)23-21-5-4-20(24)13-17(21)6-7-25-23;1-13-8-16(18-11-14-6-7-15(18)10-14)12-17(9-13)21-22-19(2,3)20(4,5)23-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-7-1-2-8-6(5-7)3-4-12-9(8)11;2-1-4-3;;;;/h4-9,12-13,15-16,22H,2-3,10-11H2,1H3;8-9,12,14-15,18H,6-7,10-11H2,1-5H3;4*1-15H;1-5H;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1
InChIKeyQLMWCFWOAIXZOD-UHFFFAOYSA-M
XLogP20.84
TPSA93.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms143
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002154.01
LogP ≤ 520.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

Dipotassium;6-chloro-1-(4,9,9-trimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;4,4,5,5-tetramethyl-2-(4,9,9-trimethylfluoren-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
CID 157051205
Potassium;4-[4-(2-bicyclo[2.2.1]heptanylmethyl)phenyl]-2-phenylpyridine;2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane;oxido-oxidooxy-oxophosphanium;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;potassiopotassium
CID 159275831
Dipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
CID 159301654
Dipotassium;5-chloro-2-(2,6-dimethylphenyl)pyridine;2,5-dichloropyridine;(2,6-dimethylphenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
CID 160026552
6-Chloro-1-(3-cyclohexyl-5-methylphenyl)isoquinoline;2-(3-cyclohexyl-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;methane;palladium;tetrakis(triphenylphosphane)
CID 161886035
6-Chloro-1-(10-methylfluoranthen-8-yl)isoquinoline;1,6-dichloroisoquinoline;4,4,5,5-tetramethyl-2-(10-methylfluoranthen-8-yl)-1,3,2-dioxaborolane
CID 163716903

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of dipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) (CID 159424682) is dipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for dipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for dipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) is Cc1cc(-c2nccc3cc(Cl)ccc23)cc(C2CC3CCC2C3)c1.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C2CC3CCC2C3)c1.Clc1ccc2c(Cl)nccc2c1.O=CO[O-].[H-].[K+].[K+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of dipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The InChIKey is QLMWCFWOAIXZOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22ClN.C20H29BO2.4C18H15P.C9H5Cl2N.CH2O3.2K.Pd.H/c1-14-8-18(22-11-15-2-3-16(22)10-15)12-19(9-14)23-21-5-4-20(24)13-17(21)6-7-25-23;1-13-8-16(18-11-14-6-7-15(18)10-14)12-17(9-13)21-22-19(2,3)20(4,5)23-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-7-1-2-8-6(5-7)3-4-12-9(8)11;2-1-4-3;;;;/h4-9,12-13,15-16,22H,2-3,10-11H2,1H3;8-9,12,14-15,18H,6-7,10-11H2,1-5H3;4*1-15H;1-5H;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1.
What are the key properties of dipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
dipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2154.01 g/mol, XLogP of 20.84, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-6-chloroisoquinoline;2-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,6-dichloroisoquinoline;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159424682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).