sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride

C26H16Br3Cl4N4Na — CID 157096533

IUPACsodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride
SMILESBrc1cccc(Br)n1.[C-]#[N+]C(c1cccc(Br)n1)c1c(Cl)cccc1Cl.[C-]#[N+]Cc1c(Cl)cccc1Cl.[H-].[Na+]
InChIInChI=1S/C13H7BrCl2N2.C8H5Cl2N.C5H3Br2N.Na.H/c1-17-13(10-6-3-7-11(14)18-10)12-8(15)4-2-5-9(12)16;1-11-5-6-7(9)3-2-4-8(6)10;6-4-2-1-3-5(7)8-4;;/h2-7,13H;2-4H,5H2;1-3H;;/q;;;+1;-1
InChIKeyUVUYZQFVGVRBRV-UHFFFAOYSA-N
MW788.96 g/mol
LogP8.30
Rot. Bonds3

About sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride

sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride (PubChem CID 157096533) has the molecular formula C26H16Br3Cl4N4Na and a molecular weight of 788.96 g/mol. Its IUPAC name is sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride.

Molecular Properties

Compound Namesodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride
PubChem CID157096533
Molecular FormulaC26H16Br3Cl4N4Na
Molecular Weight788.96 g/mol
Exact Mass783.76
IUPAC Namesodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride
SMILESBrc1cccc(Br)n1.[C-]#[N+]C(c1cccc(Br)n1)c1c(Cl)cccc1Cl.[C-]#[N+]Cc1c(Cl)cccc1Cl.[H-].[Na+]
InChIInChI=1S/C13H7BrCl2N2.C8H5Cl2N.C5H3Br2N.Na.H/c1-17-13(10-6-3-7-11(14)18-10)12-8(15)4-2-5-9(12)16;1-11-5-6-7(9)3-2-4-8(6)10;6-4-2-1-3-5(7)8-4;;/h2-7,13H;2-4H,5H2;1-3H;;/q;;;+1;-1
InChIKeyUVUYZQFVGVRBRV-UHFFFAOYSA-N
XLogP8.30
TPSA34.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.96
LogP ≤ 58.30
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'}

Analyze sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride 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

2-Bromo-6-(4-chlorophenyl)-4-(2,4-dichlorophenyl)pyridine-3-carbonitrile
CID 145958554
2-[(2,6-Dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine
CID 21354114
4-(4-Bromophenyl)-2-(6-bromo-2-pyridinyl)-6-(4-chlorophenyl)pyridine
CID 101551842
2-[(2,6-Dichlorophenyl)-isocyanomethyl]-6-phenylpyridine
CID 21354115
2-Bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine
CID 21354174
1-[[6-(4-Bromophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2-pyridinyl]methyl]-4-methylpiperazine
CID 68850865
N-[[6-(4-bromophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2-pyridinyl]methyl]-N-ethylethanamine
CID 68884813
3-(4-Chlorophenyl)-2-(2,4-dichlorophenyl)-6-(piperidin-1-ylmethyl)pyridine
CID 140493139
Sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane)
CID 157186424
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
2-Chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2,6-dichloropyridine
CID 159106820

Frequently Asked Questions

What is the IUPAC name of sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride?
The IUPAC name of sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride (CID 157096533) is sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride.
What is the SMILES notation for sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride?
The canonical SMILES for sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride is Brc1cccc(Br)n1.[C-]#[N+]C(c1cccc(Br)n1)c1c(Cl)cccc1Cl.[C-]#[N+]Cc1c(Cl)cccc1Cl.[H-].[Na+].
What is the InChIKey of sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride?
The InChIKey is UVUYZQFVGVRBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2N2.C8H5Cl2N.C5H3Br2N.Na.H/c1-17-13(10-6-3-7-11(14)18-10)12-8(15)4-2-5-9(12)16;1-11-5-6-7(9)3-2-4-8(6)10;6-4-2-1-3-5(7)8-4;;/h2-7,13H;2-4H,5H2;1-3H;;/q;;;+1;-1.
What are the key properties of sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride?
sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride has a molecular weight of 788.96 g/mol, XLogP of 8.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,6-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride is sourced from PubChem (CID 157096533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).