chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+)

C29H25Cl9I4N4NiO2 — CID 139126774

IUPACchloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+)
SMILESClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[Ni+2].[O-]c1c(I)cc(I)cc1CNCc1ccccn1.[O-]c1c(I)cc(I)cc1CNCc1ccccn1
InChIInChI=1S/2C13H12I2N2O.3CHCl3.Ni/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)4;/h2*1-6,16,18H,7-8H2;3*1H;/q;;;;;+2/p-2
InChIKeyPYIIJZLVQIZFTR-UHFFFAOYSA-L
MW1346.93 g/mol
LogP11.27
Rot. Bonds8

About chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+)

chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+) (PubChem CID 139126774) has the molecular formula C29H25Cl9I4N4NiO2 and a molecular weight of 1346.93 g/mol. Its IUPAC name is chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+).

Molecular Properties

Compound Namechloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+)
PubChem CID139126774
Molecular FormulaC29H25Cl9I4N4NiO2
Molecular Weight1346.93 g/mol
Exact Mass1341.47
IUPAC Namechloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+)
SMILESClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[Ni+2].[O-]c1c(I)cc(I)cc1CNCc1ccccn1.[O-]c1c(I)cc(I)cc1CNCc1ccccn1
InChIInChI=1S/2C13H12I2N2O.3CHCl3.Ni/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)4;/h2*1-6,16,18H,7-8H2;3*1H;/q;;;;;+2/p-2
InChIKeyPYIIJZLVQIZFTR-UHFFFAOYSA-L
XLogP11.27
TPSA95.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001346.93
LogP ≤ 511.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
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
ZINC;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate
CID 139126773
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
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
Bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);bis(iron(4+));methanolate
CID 168337640
{(E)-2-[(Phenylimino)methyl]phenolato-kappa^2^N,O}bis[2-(pyridin-2-yl)phenyl-kappa^2^C^1^,N]iridium(III) dichloromethane monosolvate
CID 139088066

Frequently Asked Questions

What is the IUPAC name of chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+)?
The IUPAC name of chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+) (CID 139126774) is chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+).
What is the SMILES notation for chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+)?
The canonical SMILES for chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+) is ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[Ni+2].[O-]c1c(I)cc(I)cc1CNCc1ccccn1.[O-]c1c(I)cc(I)cc1CNCc1ccccn1.
What is the InChIKey of chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+)?
The InChIKey is PYIIJZLVQIZFTR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H12I2N2O.3CHCl3.Ni/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)4;/h2*1-6,16,18H,7-8H2;3*1H;/q;;;;;+2/p-2.
What are the key properties of chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+)?
chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+) has a molecular weight of 1346.93 g/mol, XLogP of 11.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+) is sourced from PubChem (CID 139126774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).