2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)

C112H117BrCl2N4P4PdSn — CID 157439136

IUPAC2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)
SMILESCC(C)(C)c1ccnc(-c2cccc(Cl)n2)c1.CC(C)(C)c1ccnc(Br)c1.CCCC[Sn](CCCC)(CCCC)c1cccc(Cl)n1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C14H15ClN2.C9H12BrN.C5H3ClN.3C4H9.Pd.Sn/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)10-7-8-16-12(9-10)11-5-4-6-13(15)17-11;1-9(2,3)7-4-5-11-8(10)6-7;6-5-3-1-2-4-7-5;3*1-3-4-2;;/h4*1-15H;4-9H,1-3H3;4-6H,1-3H3;1-3H;3*1,3-4H2,2H3;;
InChIKeyBRLOUMLVAMJBJZ-UHFFFAOYSA-N
MW2019.03 g/mol
LogP26.80
Rot. Bonds23

About 2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)

2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane) (PubChem CID 157439136) has the molecular formula C112H117BrCl2N4P4PdSn and a molecular weight of 2019.03 g/mol. Its IUPAC name is 2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)
PubChem CID157439136
Molecular FormulaC112H117BrCl2N4P4PdSn
Molecular Weight2019.03 g/mol
Exact Mass2016.48
IUPAC Name2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)
SMILESCC(C)(C)c1ccnc(-c2cccc(Cl)n2)c1.CC(C)(C)c1ccnc(Br)c1.CCCC[Sn](CCCC)(CCCC)c1cccc(Cl)n1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C14H15ClN2.C9H12BrN.C5H3ClN.3C4H9.Pd.Sn/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)10-7-8-16-12(9-10)11-5-4-6-13(15)17-11;1-9(2,3)7-4-5-11-8(10)6-7;6-5-3-1-2-4-7-5;3*1-3-4-2;;/h4*1-15H;4-9H,1-3H3;4-6H,1-3H3;1-3H;3*1,3-4H2,2H3;;
InChIKeyBRLOUMLVAMJBJZ-UHFFFAOYSA-N
XLogP26.80
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002019.03
LogP ≤ 526.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-6-tert-butylpyridine;4-bromo-2-tert-butylpyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-4-fluoropyridine;2-tert-butyl-6-fluoropyridine;2-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-6-(trifluoromethyl)pyridine;4-tert-butyl-2-(trifluoromethyl)pyridine
CID 158443990
2-Bromo-6-[1-(4-chloro-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine
CID 57794978
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
CID 68902311
5-Bromo-2-(5-chloro-2-pyridinyl)-3-(5-methyl-2-pyridinyl)-4-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridine
CID 141314466
Sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane)
CID 157186424
CID 157294681
CID 157294681
2-Bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane)
CID 157422828
Sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride;palladium;tetrakis(triphenylphosphane)
CID 157578687
1,3-Dibromobenzene;dichloropalladium;2-(3-pyridin-2-ylphenyl)pyridine;tributyl(pyridin-2-yl)stannane;bis(triphenylphosphane)
CID 157717016
2-Bromo-5,6,7,8-tetrahydroquinoline;2-chloropyrazine;2-(6-chloropyrazin-2-yl)-5,6,7,8-tetrahydroquinoline;2-pyrazin-2-yl-5,6,7,8-tetrahydroquinoline;tributyl-(6-chloropyrazin-2-yl)stannane
CID 157804330
2,3-Bis[4-(4-bromophenyl)phenyl]pyrazine;2,3-bis(4-bromophenyl)pyrazine;2,3-bis[4-(4-chlorophenyl)phenyl]pyrazine
CID 157827985
4-Tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;4-(4-chlorophenyl)-2,6-dipyridin-2-ylpyridine;2,6-dipyridin-2-yl-4-(2,4,6-trimethylphenyl)pyridine;4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine;triphenylphosphane
CID 158060852

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)?
The IUPAC name of 2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane) (CID 157439136) is 2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane).
What is the SMILES notation for 2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)?
The canonical SMILES for 2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane) is CC(C)(C)c1ccnc(-c2cccc(Cl)n2)c1.CC(C)(C)c1ccnc(Br)c1.CCCC[Sn](CCCC)(CCCC)c1cccc(Cl)n1.[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 2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)?
The InChIKey is BRLOUMLVAMJBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C14H15ClN2.C9H12BrN.C5H3ClN.3C4H9.Pd.Sn/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)10-7-8-16-12(9-10)11-5-4-6-13(15)17-11;1-9(2,3)7-4-5-11-8(10)6-7;6-5-3-1-2-4-7-5;3*1-3-4-2;;/h4*1-15H;4-9H,1-3H3;4-6H,1-3H3;1-3H;3*1,3-4H2,2H3;;.
What are the key properties of 2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)?
2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane) has a molecular weight of 2019.03 g/mol, XLogP of 26.80, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157439136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).