bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate

C52H52Cl4N10Ni2O24 — CID 139239030

IUPACbis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate
SMILESO.O.O.O.O.O.O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.[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
InChIInChI=1S/C30H28N6.2C11H6N2O.4ClHO4.2Ni.6H2O/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*14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10;4*2-1(3,4)5;;;;;;;;/h1-20H,21-24H2;2*1-6H;4*(H,2,3,4,5);;;6*1H2/q;;;;;;;2*+2;;;;;;/p-4
InChIKeyGUZDAFMAJUWPJJ-UHFFFAOYSA-J
MW1460.23 g/mol
LogP-14.92
Rot. Bonds10

About bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate

bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate (PubChem CID 139239030) has the molecular formula C52H52Cl4N10Ni2O24 and a molecular weight of 1460.23 g/mol. Its IUPAC name is bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate.

Molecular Properties

Compound Namebis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate
PubChem CID139239030
Molecular FormulaC52H52Cl4N10Ni2O24
Molecular Weight1460.23 g/mol
Exact Mass1456.06
IUPAC Namebis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate
SMILESO.O.O.O.O.O.O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.[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
InChIInChI=1S/C30H28N6.2C11H6N2O.4ClHO4.2Ni.6H2O/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*14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10;4*2-1(3,4)5;;;;;;;;/h1-20H,21-24H2;2*1-6H;4*(H,2,3,4,5);;;6*1H2/q;;;;;;;2*+2;;;;;;/p-4
InChIKeyGUZDAFMAJUWPJJ-UHFFFAOYSA-J
XLogP-14.92
TPSA701.70 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001460.23
LogP ≤ 5-14.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate?
The IUPAC name of bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate (CID 139239030) is bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate.
What is the SMILES notation for bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate?
The canonical SMILES for bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate is O.O.O.O.O.O.O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.[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.
What is the InChIKey of bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate?
The InChIKey is GUZDAFMAJUWPJJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H28N6.2C11H6N2O.4ClHO4.2Ni.6H2O/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*14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10;4*2-1(3,4)5;;;;;;;;/h1-20H,21-24H2;2*1-6H;4*(H,2,3,4,5);;;6*1H2/q;;;;;;;2*+2;;;;;;/p-4.
What are the key properties of bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate?
bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate has a molecular weight of 1460.23 g/mol, XLogP of -14.92, 10 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate is sourced from PubChem (CID 139239030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).