bromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane)

C94H79BrCl3N6OP4PdZn+ — CID 157063087

IUPACbromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane)
SMILESC1CCOC1.ClC1=NC(Cl)=NC=[C+]1.Clc1nccc(-c2ccccn2)n1.[Pd].[Zn+]Br.[c-]1ccccn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C9H6ClN3.C5H4N.C4HCl2N2.C4H8O.BrH.Pd.Zn/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-9-12-6-4-8(13-9)7-3-1-2-5-11-7;1-2-4-6-5-3-1;5-3-1-2-7-4(6)8-3;1-2-4-5-3-1;;;/h4*1-15H;1-6H;1-4H;2H;1-4H2;1H;;/q;;;;;-1;+1;;;;+2/p-1
InChIKeyIVDRJQJEICSXHQ-UHFFFAOYSA-M
MW1790.68 g/mol
LogP20.04
Rot. Bonds13

About bromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane)

bromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane) (PubChem CID 157063087) has the molecular formula C94H79BrCl3N6OP4PdZn+ and a molecular weight of 1790.68 g/mol. Its IUPAC name is bromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane).

Molecular Properties

Compound Namebromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane)
PubChem CID157063087
Molecular FormulaC94H79BrCl3N6OP4PdZn+
Molecular Weight1790.68 g/mol
Exact Mass1785.18
IUPAC Namebromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane)
SMILESC1CCOC1.ClC1=NC(Cl)=NC=[C+]1.Clc1nccc(-c2ccccn2)n1.[Pd].[Zn+]Br.[c-]1ccccn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C9H6ClN3.C5H4N.C4HCl2N2.C4H8O.BrH.Pd.Zn/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-9-12-6-4-8(13-9)7-3-1-2-5-11-7;1-2-4-6-5-3-1;5-3-1-2-7-4(6)8-3;1-2-4-5-3-1;;;/h4*1-15H;1-6H;1-4H;2H;1-4H2;1H;;/q;;;;;-1;+1;;;;+2/p-1
InChIKeyIVDRJQJEICSXHQ-UHFFFAOYSA-M
XLogP20.04
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001790.68
LogP ≤ 520.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

oxolane;2H-pyridin-2-ide;zinc;hydrobromide
CID 87924857
(3-bromophenyl)-bis(2,4,6-trimethylphenyl)borane;bromozinc(1+);methane;palladium;2H-pyridin-2-ide;(3-pyridin-2-ylphenyl)-bis(2,4,6-trimethylphenyl)borane;tetrakis(triphenylphosphane)
CID 159243746
4-(2-chloropyrimidin-4-yl)-1,4-oxazepane
CID 62968346
pyrrolo[3,2-b]azepine
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CID 158856249
CID 158856249
13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene
CID 102343611
azane;cobalt(3+);bis(2-pyridin-2-ylpyridine);triperchlorate
CID 139154451
2-chloro-4-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidine
CID 118029072
4-(2-chloropyrimidin-4-yl)morpholine;ethane;tungsten
CID 161195387
phosphanium;tris(triphenylphosphane);chloride
CID 160938283
CID 174941235
CID 174941235
N-cyclopentyl-4-pyridin-2-ylpyrimidin-2-amine
CID 14347203

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane)?
The IUPAC name of bromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane) (CID 157063087) is bromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane).
What is the SMILES notation for bromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane)?
The canonical SMILES for bromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane) is C1CCOC1.ClC1=NC(Cl)=NC=[C+]1.Clc1nccc(-c2ccccn2)n1.[Pd].[Zn+]Br.[c-]1ccccn1.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 bromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane)?
The InChIKey is IVDRJQJEICSXHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/4C18H15P.C9H6ClN3.C5H4N.C4HCl2N2.C4H8O.BrH.Pd.Zn/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-9-12-6-4-8(13-9)7-3-1-2-5-11-7;1-2-4-6-5-3-1;5-3-1-2-7-4(6)8-3;1-2-4-5-3-1;;;/h4*1-15H;1-6H;1-4H;2H;1-4H2;1H;;/q;;;;;-1;+1;;;;+2/p-1.
What are the key properties of bromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane)?
bromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane) has a molecular weight of 1790.68 g/mol, XLogP of 20.04, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);2-chloro-4-pyridin-2-ylpyrimidine;2,4-dichloro-5H-pyrimidin-5-ylium;oxolane;palladium;2H-pyridin-2-ide;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157063087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).