zinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate

C29H30Cl6I4N4O3Zn — CID 139126773

IUPACzinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate
SMILESClCCl.ClCCl.ClCCl.O.[O-]c1c(I)cc(I)cc1CNCc1ccccn1.[O-]c1c(I)cc(I)cc1CNCc1ccccn1.[Zn+2]
InChIInChI=1S/2C13H12I2N2O.3CH2Cl2.H2O.Zn/c2*14-10-5-9(13(18)12(15)6-10)7-16-8-11-3-1-2-4-17-11;3*2-1-3;;/h2*1-6,16,18H,7-8H2;3*1H2;1H2;/q;;;;;;+2/p-2
InChIKeyMSBZLYSQSSDIKE-UHFFFAOYSA-L
MW1268.31 g/mol
LogP8.75
Rot. Bonds8

About zinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate

zinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate (PubChem CID 139126773) has the molecular formula C29H30Cl6I4N4O3Zn and a molecular weight of 1268.31 g/mol. Its IUPAC name is zinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate.

Molecular Properties

Compound Namezinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate
PubChem CID139126773
Molecular FormulaC29H30Cl6I4N4O3Zn
Molecular Weight1268.31 g/mol
Exact Mass1263.59
IUPAC Namezinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate
SMILESClCCl.ClCCl.ClCCl.O.[O-]c1c(I)cc(I)cc1CNCc1ccccn1.[O-]c1c(I)cc(I)cc1CNCc1ccccn1.[Zn+2]
InChIInChI=1S/2C13H12I2N2O.3CH2Cl2.H2O.Zn/c2*14-10-5-9(13(18)12(15)6-10)7-16-8-11-3-1-2-4-17-11;3*2-1-3;;/h2*1-6,16,18H,7-8H2;3*1H2;1H2;/q;;;;;;+2/p-2
InChIKeyMSBZLYSQSSDIKE-UHFFFAOYSA-L
XLogP8.75
TPSA127.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001268.31
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate
CID 139041447
oxo (N,N'-bis(2-hydroxybenzyl)-N-(methyl)-N'-(pyridylmethyl)-1,3-propanodiamine)-vanadium (IV) hemihydrate
CID 139057303
Di-mu-perchlorato-bis{mu-2-[(2-pyridyl)methylaminomethyl]phenolato)dicopper(II) acetonitrile disolvate
CID 139077077
Bis[mu-2-(2-pyridylmethylaminomethyl)phenolato]-kappa^4^N,N',O:O; kappa^4^O:N,N',O-bis[(thiocyanato-kappaN)copper(II)]
CID 139077263
Chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+)
CID 139126774
Dicopper;bis(2-[[methyl-[3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenolate);ditetrafluoroborate
CID 139134421
Dicopper;bis(2-[[3-[methyl(pyridin-2-ylmethyl)amino]propylamino]methyl]phenolate);ditetrafluoroborate
CID 139134422
Cobalt(2+);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);methanol
CID 139141631
Cobalt(3+);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);perchlorate
CID 139152391
Dicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate
CID 139177158
Chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);iron(5+);perchlorate
CID 168337637
Dichloromethane;bis(2,4-dichloro-6-[(pyridin-2-ylmethylamino)methyl]phenolate);iron(5+);perchlorate
CID 168337638

Frequently Asked Questions

What is the IUPAC name of zinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate?
The IUPAC name of zinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate (CID 139126773) is zinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate.
What is the SMILES notation for zinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate?
The canonical SMILES for zinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate is ClCCl.ClCCl.ClCCl.O.[O-]c1c(I)cc(I)cc1CNCc1ccccn1.[O-]c1c(I)cc(I)cc1CNCc1ccccn1.[Zn+2].
What is the InChIKey of zinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate?
The InChIKey is MSBZLYSQSSDIKE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H12I2N2O.3CH2Cl2.H2O.Zn/c2*14-10-5-9(13(18)12(15)6-10)7-16-8-11-3-1-2-4-17-11;3*2-1-3;;/h2*1-6,16,18H,7-8H2;3*1H2;1H2;/q;;;;;;+2/p-2.
What are the key properties of zinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate?
zinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate has a molecular weight of 1268.31 g/mol, XLogP of 8.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate is sourced from PubChem (CID 139126773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).