sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride

C26H16Br3Cl4N4Na — CID 161218601

IUPACsodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride
SMILESBrc1ccc(Br)nc1.[C-]#[N+]C(c1ccc(Br)cn1)c1c(Cl)cccc1Cl.[C-]#[N+]Cc1c(Cl)cccc1Cl.[H-].[Na+]
InChIInChI=1S/C13H7BrCl2N2.C8H5Cl2N.C5H3Br2N.Na.H/c1-17-13(11-6-5-8(14)7-18-11)12-9(15)3-2-4-10(12)16;1-11-5-6-7(9)3-2-4-8(6)10;6-4-1-2-5(7)8-3-4;;/h2-7,13H;2-4H,5H2;1-3H;;/q;;;+1;-1
InChIKeyLKNFPXGOGMBZJA-UHFFFAOYSA-N
MW788.96 g/mol
LogP8.30
Rot. Bonds3

About sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride

sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride (PubChem CID 161218601) has the molecular formula C26H16Br3Cl4N4Na and a molecular weight of 788.96 g/mol. Its IUPAC name is sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride.

Molecular Properties

Compound Namesodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride
PubChem CID161218601
Molecular FormulaC26H16Br3Cl4N4Na
Molecular Weight788.96 g/mol
Exact Mass783.76
IUPAC Namesodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride
SMILESBrc1ccc(Br)nc1.[C-]#[N+]C(c1ccc(Br)cn1)c1c(Cl)cccc1Cl.[C-]#[N+]Cc1c(Cl)cccc1Cl.[H-].[Na+]
InChIInChI=1S/C13H7BrCl2N2.C8H5Cl2N.C5H3Br2N.Na.H/c1-17-13(11-6-5-8(14)7-18-11)12-9(15)3-2-4-10(12)16;1-11-5-6-7(9)3-2-4-8(6)10;6-4-1-2-5(7)8-3-4;;/h2-7,13H;2-4H,5H2;1-3H;;/q;;;+1;-1
InChIKeyLKNFPXGOGMBZJA-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'}

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Related Compounds

Exo-8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248790
Exo-8-[bis(2-chlorophenyl)methyl]-3-[3-bromo-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 44248917
6-(4-Bromophenyl)-4-(3-chlorophenyl)-2,2'-bipyridine
CID 139238579
4-[5-Bromo-2-(4-fluorophenyl)-3-pyridinyl]-2-chloro-6-methylpyridine
CID 154963221
3-Bromo-4-(5-chloro-2-pyridinyl)-5-(2,6-difluorophenyl)pyridine
CID 173524974
5'-Bromo-6,2'-dichloro-[2,4']bipyridinyl
CID 46220748
4-(4-Bromophenyl)-6-(4-chlorophenyl)-2,2'-bipyridine
CID 66554011
5,5'-Dibromo-2,2'-dichloro-3-phenyl-[4,4']bipyridinyl
CID 71817752
6-(4-Bromophenyl)-4-(4-chlorophenyl)-2,2'-bipyridine
CID 101542549
4-(3-Bromophenyl)-6-(4-chlorophenyl)-2,2'-bipyridine
CID 129887098
2,6-Bis(2-chlorophenyl)-4,4'-bipyridine
CID 139291640
1-[(4-bromophenyl)(2-chlorophenyl)methyl]-N-[(2-pyridyl)methylene]-4-piperidinamine
CID 12875566

Frequently Asked Questions

What is the IUPAC name of sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride?
The IUPAC name of sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride (CID 161218601) is sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride.
What is the SMILES notation for sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride?
The canonical SMILES for sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride is Brc1ccc(Br)nc1.[C-]#[N+]C(c1ccc(Br)cn1)c1c(Cl)cccc1Cl.[C-]#[N+]Cc1c(Cl)cccc1Cl.[H-].[Na+].
What is the InChIKey of sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride?
The InChIKey is LKNFPXGOGMBZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2N2.C8H5Cl2N.C5H3Br2N.Na.H/c1-17-13(11-6-5-8(14)7-18-11)12-9(15)3-2-4-10(12)16;1-11-5-6-7(9)3-2-4-8(6)10;6-4-1-2-5(7)8-3-4;;/h2-7,13H;2-4H,5H2;1-3H;;/q;;;+1;-1.
What are the key properties of sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride?
sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-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;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride is sourced from PubChem (CID 161218601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).