zinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate

C35H25N3O4Zn — CID 139176314

IUPACzinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C21H15N3.2C7H6O2.Zn/c1-2-8-16(9-3-1)17-14-20(18-10-4-6-12-22-18)24-21(15-17)19-11-5-7-13-23-19;2*8-7(9)6-4-2-1-3-5-6;/h1-15H;2*1-5H,(H,8,9);/q;;;+2/p-2
InChIKeyHCEXDSMGPYKVDP-UHFFFAOYSA-L
MW616.99 g/mol
LogP4.97
Rot. Bonds5

About zinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate

zinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate (PubChem CID 139176314) has the molecular formula C35H25N3O4Zn and a molecular weight of 616.99 g/mol. Its IUPAC name is zinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate.

Molecular Properties

Compound Namezinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate
PubChem CID139176314
Molecular FormulaC35H25N3O4Zn
Molecular Weight616.99 g/mol
Exact Mass615.11
IUPAC Namezinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C21H15N3.2C7H6O2.Zn/c1-2-8-16(9-3-1)17-14-20(18-10-4-6-12-22-18)24-21(15-17)19-11-5-7-13-23-19;2*8-7(9)6-4-2-1-3-5-6;/h1-15H;2*1-5H,(H,8,9);/q;;;+2/p-2
InChIKeyHCEXDSMGPYKVDP-UHFFFAOYSA-L
XLogP4.97
TPSA118.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.99
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
Tetraoxidanium;bis(4-[2-(4-carboxylatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine)
CID 168354232
4,4'-([2,2'-Bipyridine]-4,4'-diyl)dibenzoic acid
CID 1515250
4-[(2,2':6',2''-Terpyridin)-4''-yl]benzoic acid
CID 21197032
2-(4-Carboxylato-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 168344486
4-[6-[5-(4-Carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;tetrachlorohafnium;chloride
CID 160136264
4-[6-[5-(4-Carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 169055341
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate
CID 169055346
Ru(II)(bda)(isoq)2
CID 56835789
Ru(II)(bda)(pic)2
CID 56835790
4-[2-(6-Pyridin-2-yl-2-pyridinyl)-3-pyridinyl]benzoic acid
CID 91150841
4-[2-(3-Pyridin-2-yl-2-pyridinyl)-4-pyridinyl]benzoic acid
CID 91495805

Frequently Asked Questions

What is the IUPAC name of zinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate?
The IUPAC name of zinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate (CID 139176314) is zinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate.
What is the SMILES notation for zinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate?
The canonical SMILES for zinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Zn+2].c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.
What is the InChIKey of zinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate?
The InChIKey is HCEXDSMGPYKVDP-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H15N3.2C7H6O2.Zn/c1-2-8-16(9-3-1)17-14-20(18-10-4-6-12-22-18)24-21(15-17)19-11-5-7-13-23-19;2*8-7(9)6-4-2-1-3-5-6;/h1-15H;2*1-5H,(H,8,9);/q;;;+2/p-2.
What are the key properties of zinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate?
zinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate has a molecular weight of 616.99 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;4-phenyl-2,6-dipyridin-2-ylpyridine;dibenzoate is sourced from PubChem (CID 139176314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).