sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane)

C99H79Br2Cl4N4NaP4Pd — CID 157186424

IUPACsodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane)
SMILESBrc1ccc(Br)nc1.[C-]#[N+]C(c1ccc(C)cn1)c1c(Cl)cccc1Cl.[C-]#[N+]Cc1c(Cl)cccc1Cl.[H-].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C14H10Cl2N2.C8H5Cl2N.C5H3Br2N.Na.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-6-7-12(18-8-9)14(17-2)13-10(15)4-3-5-11(13)16;1-11-5-6-7(9)3-2-4-8(6)10;6-4-1-2-5(7)8-3-4;;;/h4*1-15H;3-8,14H,1H3;2-4H,5H2;1-3H;;;/q;;;;;;;+1;;-1
InChIKeyHPPZUIIAONVOTB-UHFFFAOYSA-N
MW1879.67 g/mol
LogP21.62
Rot. Bonds15

About sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane)

sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane) (PubChem CID 157186424) has the molecular formula C99H79Br2Cl4N4NaP4Pd and a molecular weight of 1879.67 g/mol. Its IUPAC name is sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Namesodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane)
PubChem CID157186424
Molecular FormulaC99H79Br2Cl4N4NaP4Pd
Molecular Weight1879.67 g/mol
Exact Mass1874.13
IUPAC Namesodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane)
SMILESBrc1ccc(Br)nc1.[C-]#[N+]C(c1ccc(C)cn1)c1c(Cl)cccc1Cl.[C-]#[N+]Cc1c(Cl)cccc1Cl.[H-].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C14H10Cl2N2.C8H5Cl2N.C5H3Br2N.Na.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-6-7-12(18-8-9)14(17-2)13-10(15)4-3-5-11(13)16;1-11-5-6-7(9)3-2-4-8(6)10;6-4-1-2-5(7)8-3-4;;;/h4*1-15H;3-8,14H,1H3;2-4H,5H2;1-3H;;;/q;;;;;;;+1;;-1
InChIKeyHPPZUIIAONVOTB-UHFFFAOYSA-N
XLogP21.62
TPSA34.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001879.67
LogP ≤ 521.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine
CID 157056041
Sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride
CID 157096533
2-Bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane)
CID 157422828
2-Bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)
CID 157439136
Sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride;palladium;tetrakis(triphenylphosphane)
CID 157578687
2-Bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-phenylpyridine
CID 157975845
Magnesium;2-bromo-3-fluoropyridine;2-chloro-3-(3-fluoro-2-pyridinyl)pyridine;2-chloro-3-methylpyridine;dichlorozinc;palladium;propane;tetrakis(triphenylphosphane);chloride
CID 158563802
2-Bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;palladium;tetrakis(triphenylphosphane)
CID 158914682
1,3-Bis(3-bromophenyl)-5-(3-chlorophenyl)benzene;3-[3-[3-(3-chlorophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;palladium;tetrakis(triphenylphosphane)
CID 158926585
Sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride;palladium;tetrakis(triphenylphosphane)
CID 159133207
2-Bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-phenylpyridine;methane;1-phenyl-2-(triphosphiranyl)-3-[2-(triphosphiranyl)triphosphiran-1-yl]triphosphirane
CID 160066875
2-Bromo-3-chloropyridine;3-chloro-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid;palladium;tetrakis(triphenylphosphane)
CID 160280258

Frequently Asked Questions

What is the IUPAC name of sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane) (CID 157186424) is sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane) is Brc1ccc(Br)nc1.[C-]#[N+]C(c1ccc(C)cn1)c1c(Cl)cccc1Cl.[C-]#[N+]Cc1c(Cl)cccc1Cl.[H-].[Na+].[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 sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane)?
The InChIKey is HPPZUIIAONVOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C14H10Cl2N2.C8H5Cl2N.C5H3Br2N.Na.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-6-7-12(18-8-9)14(17-2)13-10(15)4-3-5-11(13)16;1-11-5-6-7(9)3-2-4-8(6)10;6-4-1-2-5(7)8-3-4;;;/h4*1-15H;3-8,14H,1H3;2-4H,5H2;1-3H;;;/q;;;;;;;+1;;-1.
What are the key properties of sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane)?
sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1879.67 g/mol, XLogP of 21.62, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157186424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).