methanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate

C55H56Cl4N10Ni2O21 — CID 139239031

IUPACmethanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate
SMILESCO.O.O.O.O.[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(Cc2ccccn2)c2cccc(N(Cc3ccccn3)Cc3ccccn3)c2)nc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C30H28N6.2C12H8N2.CH4O.4ClHO4.2Ni.4H2O/c1-5-16-31-25(10-1)21-35(22-26-11-2-6-17-32-26)29-14-9-15-30(20-29)36(23-27-12-3-7-18-33-27)24-28-13-4-8-19-34-28;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2;4*2-1(3,4)5;;;;;;/h1-20H,21-24H2;2*1-8H;2H,1H3;4*(H,2,3,4,5);;;4*1H2/q;;;;;;;;2*+2;;;;/p-4
InChIKeyMZMOSXYPSNKQPK-UHFFFAOYSA-J
MW1452.30 g/mol
LogP-11.47
Rot. Bonds10

About methanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate

methanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate (PubChem CID 139239031) has the molecular formula C55H56Cl4N10Ni2O21 and a molecular weight of 1452.30 g/mol. Its IUPAC name is methanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate.

Molecular Properties

Compound Namemethanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate
PubChem CID139239031
Molecular FormulaC55H56Cl4N10Ni2O21
Molecular Weight1452.30 g/mol
Exact Mass1448.11
IUPAC Namemethanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate
SMILESCO.O.O.O.O.[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(Cc2ccccn2)c2cccc(N(Cc3ccccn3)Cc3ccccn3)c2)nc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C30H28N6.2C12H8N2.CH4O.4ClHO4.2Ni.4H2O/c1-5-16-31-25(10-1)21-35(22-26-11-2-6-17-32-26)29-14-9-15-30(20-29)36(23-27-12-3-7-18-33-27)24-28-13-4-8-19-34-28;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2;4*2-1(3,4)5;;;;;;/h1-20H,21-24H2;2*1-8H;2H,1H3;4*(H,2,3,4,5);;;4*1H2/q;;;;;;;;2*+2;;;;/p-4
InChIKeyMZMOSXYPSNKQPK-UHFFFAOYSA-J
XLogP-11.47
TPSA624.79 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001452.30
LogP ≤ 5-11.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate with MolForge

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Related Compounds

1,10-Phenanthroline ferrous perchlorate
CID 84537
Eilatine
CID 149352
1,10-Phenanthroline ferrous sulfate
CID 84567
Tris(1,10-phenanthroline)iron(2+)
CID 84602
Tris(bipyridine)ruthenium(II) chloride hexahydrate
CID 170850
Nickel(2+), tris(4,7-diphenyl-1,10-phenanthroline-kappaN1,kappaN10)-, (OC-6-11)-, nitrate (1:2)
CID 11979834
Tris(1,10-phenanthroline); dichlororuthenium
CID 6096197
Dichlororuthenium--4,7-diphenyl-1,10-phenanthroline (1/3)
CID 11980975
Tris-(1,10-phenanthroline)ruthenium
CID 146725
Triphenanthrolinecobalt(III)
CID 167568
(+)-Tris(1,10-phenanthroline)ruthenium(II)
CID 167804
bis(2,2'-bipyridyl)(dipyrido(3,2-alpha-2',3'-c)phenazine)ruthenium (II)
CID 3081615

Frequently Asked Questions

What is the IUPAC name of methanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate?
The IUPAC name of methanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate (CID 139239031) is methanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate.
What is the SMILES notation for methanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate?
The canonical SMILES for methanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate is CO.O.O.O.O.[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(Cc2ccccn2)c2cccc(N(Cc3ccccn3)Cc3ccccn3)c2)nc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of methanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate?
The InChIKey is MZMOSXYPSNKQPK-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H28N6.2C12H8N2.CH4O.4ClHO4.2Ni.4H2O/c1-5-16-31-25(10-1)21-35(22-26-11-2-6-17-32-26)29-14-9-15-30(20-29)36(23-27-12-3-7-18-33-27)24-28-13-4-8-19-34-28;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2;4*2-1(3,4)5;;;;;;/h1-20H,21-24H2;2*1-8H;2H,1H3;4*(H,2,3,4,5);;;4*1H2/q;;;;;;;;2*+2;;;;/p-4.
What are the key properties of methanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate?
methanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate has a molecular weight of 1452.30 g/mol, XLogP of -11.47, 10 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate is sourced from PubChem (CID 139239031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).