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

C50H51BrCl4N4S2Sn — CID 160808447

IUPAC5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine;tributyl(phenylsulfanyl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)Sc1ccccc1.[C-]#[N+]C(c1ccc(Br)cn1)c1c(Cl)cccc1Cl.[C-]#[N+]C(c1ccc(Sc2ccccc2)cn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H12Cl2N2S.C13H7BrCl2N2.C6H6S.3C4H9.Sn/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;7-6-4-2-1-3-5-6;3*1-3-4-2;/h2-12,19H;2-7,13H;1-5,7H;3*1,3-4H2,2H3;/q;;;;;;+1/p-1
InChIKeySDZRWNOOUAMSJQ-UHFFFAOYSA-M
MW1112.55 g/mol
LogP18.83
Rot. Bonds17

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

5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine;tributyl(phenylsulfanyl)stannane (PubChem CID 160808447) has the molecular formula C50H51BrCl4N4S2Sn and a molecular weight of 1112.55 g/mol. Its IUPAC name is 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine;tributyl(phenylsulfanyl)stannane.

Molecular Properties

Compound Name5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine;tributyl(phenylsulfanyl)stannane
PubChem CID160808447
Molecular FormulaC50H51BrCl4N4S2Sn
Molecular Weight1112.55 g/mol
Exact Mass1110.05
IUPAC Name5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine;tributyl(phenylsulfanyl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)Sc1ccccc1.[C-]#[N+]C(c1ccc(Br)cn1)c1c(Cl)cccc1Cl.[C-]#[N+]C(c1ccc(Sc2ccccc2)cn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H12Cl2N2S.C13H7BrCl2N2.C6H6S.3C4H9.Sn/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;7-6-4-2-1-3-5-6;3*1-3-4-2;/h2-12,19H;2-7,13H;1-5,7H;3*1,3-4H2,2H3;/q;;;;;;+1/p-1
InChIKeySDZRWNOOUAMSJQ-UHFFFAOYSA-M
XLogP18.83
TPSA34.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.55
LogP ≤ 518.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
5-Bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine
CID 157056041
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
5-Bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine;tetraphenylphosphanium;tributyl(phenylsulfanyl)stannane;tris(triphenylphosphane)
CID 160750115
Sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride
CID 161218601

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine;tributyl(phenylsulfanyl)stannane?
The IUPAC name of 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine;tributyl(phenylsulfanyl)stannane (CID 160808447) is 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine;tributyl(phenylsulfanyl)stannane.
What is the SMILES notation for 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine;tributyl(phenylsulfanyl)stannane?
The canonical SMILES for 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine;tributyl(phenylsulfanyl)stannane is CCCC[Sn](CCCC)(CCCC)Sc1ccccc1.[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;tributyl(phenylsulfanyl)stannane?
The InChIKey is SDZRWNOOUAMSJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12Cl2N2S.C13H7BrCl2N2.C6H6S.3C4H9.Sn/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;7-6-4-2-1-3-5-6;3*1-3-4-2;/h2-12,19H;2-7,13H;1-5,7H;3*1,3-4H2,2H3;/q;;;;;;+1/p-1.
What are the key properties of 5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine;tributyl(phenylsulfanyl)stannane?
5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine;tributyl(phenylsulfanyl)stannane has a molecular weight of 1112.55 g/mol, XLogP of 18.83, 17 rotatable bonds, 0 hydrogen bond donors, and 4 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;tributyl(phenylsulfanyl)stannane is sourced from PubChem (CID 160808447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).