dizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate

C24H28N4O8S2Zn2 — CID 139059503

IUPACdizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate
SMILESCc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.O.O.O=S([O-])[O-].O=S([O-])[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C12H12N2.2H2O3S.2H2O.2Zn/c2*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;2*1-4(2)3;;;;/h2*3-8H,1-2H3;2*(H2,1,2,3);2*1H2;;/q;;;;;;2*+2/p-4
InChIKeySQCXFJRBGYVBCG-UHFFFAOYSA-J
MW695.42 g/mol
LogP1.86
Rot. Bonds2

About dizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate

dizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate (PubChem CID 139059503) has the molecular formula C24H28N4O8S2Zn2 and a molecular weight of 695.42 g/mol. Its IUPAC name is dizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate.

Molecular Properties

Compound Namedizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate
PubChem CID139059503
Molecular FormulaC24H28N4O8S2Zn2
Molecular Weight695.42 g/mol
Exact Mass691.99
IUPAC Namedizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate
SMILESCc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.O.O.O=S([O-])[O-].O=S([O-])[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C12H12N2.2H2O3S.2H2O.2Zn/c2*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;2*1-4(2)3;;;;/h2*3-8H,1-2H3;2*(H2,1,2,3);2*1H2;;/q;;;;;;2*+2/p-4
InChIKeySQCXFJRBGYVBCG-UHFFFAOYSA-J
XLogP1.86
TPSA240.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.42
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,2-Bis(4'-methyl-2,2'-bipyridin-4-yl)ethane
CID 15771932
4-Methyl-2-(4-methyl-2-pyridinyl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 5494444
Bis(palladium(2+));bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);dihydroxide
CID 139039543
Acetonitrile;antimony(3+);bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);tris(trifluoromethanesulfonate)
CID 139046316
ZINC;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139048111
Bis(4,4'-di-tert-butyl-2,2'-bipyridine-kappa^2^N,N')silver(I) trifluoromethanesulfonate
CID 139072979
trans-Diaquabis(2,2'-bipyridine-kappa^2^N,N')ruthenium(II) bis(trifluoromethanesulfonate)
CID 168309538
iron(2+);N-[(4-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanimine;1-(4-methyl-2-pyridinyl)-N-(pyridin-2-ylmethyl)methanimine;bis(trifluoromethanesulfonate)
CID 168338477
Oxidanium;ZINC;4-phenyl-2,6-dipyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
CID 168349105
Gold;bis(2-pyridin-2-ylpyridine);dihydrate
CID 71593220
Bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate
CID 71593225
2-(4-Methyl-2-pyridinyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]pyridine
CID 54034846

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate?
The IUPAC name of dizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate (CID 139059503) is dizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate.
What is the SMILES notation for dizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate?
The canonical SMILES for dizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate is Cc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.O.O.O=S([O-])[O-].O=S([O-])[O-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate?
The InChIKey is SQCXFJRBGYVBCG-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H12N2.2H2O3S.2H2O.2Zn/c2*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;2*1-4(2)3;;;;/h2*3-8H,1-2H3;2*(H2,1,2,3);2*1H2;;/q;;;;;;2*+2/p-4.
What are the key properties of dizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate?
dizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate has a molecular weight of 695.42 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);disulfite;dihydrate is sourced from PubChem (CID 139059503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).