4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane)

C96H78BCl3N2O6P4Pd — CID 161119693

IUPAC4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane)
SMILESClc1cccnc1Cl.O=C(O)c1ccc(-c2ncccc2Cl)cc1.O=C(O)c1ccc(B(O)O)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C12H8ClNO2.C7H7BO4.C5H3Cl2N.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-10-2-1-7-14-11(10)8-3-5-9(6-4-8)12(15)16;9-7(10)5-1-3-6(4-2-5)8(11)12;6-4-2-1-3-8-5(4)7;/h4*1-15H;1-7H,(H,15,16);1-4,11-12H,(H,9,10);1-3H;
InChIKeyUKUBRGWCCWJSOE-UHFFFAOYSA-N
MW1703.17 g/mol
LogP18.33
Rot. Bonds16

About 4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane)

4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane) (PubChem CID 161119693) has the molecular formula C96H78BCl3N2O6P4Pd and a molecular weight of 1703.17 g/mol. Its IUPAC name is 4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane)
PubChem CID161119693
Molecular FormulaC96H78BCl3N2O6P4Pd
Molecular Weight1703.17 g/mol
Exact Mass1700.30
IUPAC Name4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane)
SMILESClc1cccnc1Cl.O=C(O)c1ccc(-c2ncccc2Cl)cc1.O=C(O)c1ccc(B(O)O)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C12H8ClNO2.C7H7BO4.C5H3Cl2N.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-10-2-1-7-14-11(10)8-3-5-9(6-4-8)12(15)16;9-7(10)5-1-3-6(4-2-5)8(11)12;6-4-2-1-3-8-5(4)7;/h4*1-15H;1-7H,(H,15,16);1-4,11-12H,(H,9,10);1-3H;
InChIKeyUKUBRGWCCWJSOE-UHFFFAOYSA-N
XLogP18.33
TPSA140.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001703.17
LogP ≤ 518.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-2-pyridinyl)-N-(4-phenylphenyl)benzamide
CID 11234504
(4-diphenylphosphanylphenyl)boronic acid
CID 145340892
3-[[4-(3-chloro-2-pyridinyl)benzoyl]amino]benzoic acid
CID 59673354
3-chloro-2-phenylpyridine;2-methylpropanoic acid
CID 174792779
2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;(3-amino-4-methoxycarbonylphenyl)boronic acid
CID 162108740
2-chloro-4-(3-chloro-2-pyridinyl)benzoic acid
CID 68944876
3-chloro-4-(3-chloro-2-pyridinyl)benzoic acid
CID 68947647
4-(3-chloro-2-pyridinyl)-3-fluorobenzoic acid
CID 69201249
4-(3-chloro-2-pyridinyl)-N-ethylbenzamide
CID 59673494
4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid
CID 162398820
benzoic acid;(4-methylphenyl)boronic acid
CID 159146186
4-(3-chloro-2-pyridinyl)-N-cyclopropylbenzamide
CID 59673165

Frequently Asked Questions

What is the IUPAC name of 4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane) (CID 161119693) is 4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane) is Clc1cccnc1Cl.O=C(O)c1ccc(-c2ncccc2Cl)cc1.O=C(O)c1ccc(B(O)O)cc1.[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 4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane)?
The InChIKey is UKUBRGWCCWJSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C12H8ClNO2.C7H7BO4.C5H3Cl2N.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-10-2-1-7-14-11(10)8-3-5-9(6-4-8)12(15)16;9-7(10)5-1-3-6(4-2-5)8(11)12;6-4-2-1-3-8-5(4)7;/h4*1-15H;1-7H,(H,15,16);1-4,11-12H,(H,9,10);1-3H;.
What are the key properties of 4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane)?
4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1703.17 g/mol, XLogP of 18.33, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 161119693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).