5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine

C32H19BrCl4N4S — CID 157056041

IUPAC5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine
SMILES[C-]#[N+]C(c1ccc(Br)cn1)c1c(Cl)cccc1Cl.[C-]#[N+]C(c1ccc(Sc2ccccc2)cn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H12Cl2N2S.C13H7BrCl2N2/c1-22-19(18-15(20)8-5-9-16(18)21)17-11-10-14(12-23-17)24-13-6-3-2-4-7-13;1-17-13(11-6-5-8(14)7-18-11)12-9(15)3-2-4-10(12)16/h2-12,19H;2-7,13H
InChIKeyAATOJFAXICOONJ-UHFFFAOYSA-N
MW713.32 g/mol
LogP11.71
Rot. Bonds6

About 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine

5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine (PubChem CID 157056041) has the molecular formula C32H19BrCl4N4S and a molecular weight of 713.32 g/mol. Its IUPAC name is 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine.

Molecular Properties

Compound Name5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine
PubChem CID157056041
Molecular FormulaC32H19BrCl4N4S
Molecular Weight713.32 g/mol
Exact Mass709.93
IUPAC Name5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine
SMILES[C-]#[N+]C(c1ccc(Br)cn1)c1c(Cl)cccc1Cl.[C-]#[N+]C(c1ccc(Sc2ccccc2)cn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H12Cl2N2S.C13H7BrCl2N2/c1-22-19(18-15(20)8-5-9-16(18)21)17-11-10-14(12-23-17)24-13-6-3-2-4-7-13;1-17-13(11-6-5-8(14)7-18-11)12-9(15)3-2-4-10(12)16/h2-12,19H;2-7,13H
InChIKeyAATOJFAXICOONJ-UHFFFAOYSA-N
XLogP11.71
TPSA34.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.32
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-Dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine
CID 21354113
2-(4-Chlorophenyl)-3-[[2-(4-chlorophenyl)-3-pyridinyl]sulfanyl]pyridine
CID 141479321
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
5-Bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine;tetraphenylphosphanium;tributyl(phenylsulfanyl)stannane;tris(triphenylphosphane)
CID 160750115
5-Bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine;tributyl(phenylsulfanyl)stannane
CID 160808447
Sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride
CID 161218601
2-Bromopyridine;2,6-dichlorobenzonitrile;(2,6-dichlorophenyl)-pyridin-2-ylmethanamine
CID 167543059
3-Bromo-8-[(2-chlorophenyl)methylsulfanyl]-1,5-naphthyridine
CID 103289300

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine?
The IUPAC name of 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine (CID 157056041) is 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine.
What is the SMILES notation for 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine?
The canonical SMILES for 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine is [C-]#[N+]C(c1ccc(Br)cn1)c1c(Cl)cccc1Cl.[C-]#[N+]C(c1ccc(Sc2ccccc2)cn1)c1c(Cl)cccc1Cl.
What is the InChIKey of 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine?
The InChIKey is AATOJFAXICOONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2S.C13H7BrCl2N2/c1-22-19(18-15(20)8-5-9-16(18)21)17-11-10-14(12-23-17)24-13-6-3-2-4-7-13;1-17-13(11-6-5-8(14)7-18-11)12-9(15)3-2-4-10(12)16/h2-12,19H;2-7,13H.
What are the key properties of 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine?
5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine has a molecular weight of 713.32 g/mol, XLogP of 11.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine is sourced from PubChem (CID 157056041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).