hexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate

C84H108Cl4N36Ni2O36 — CID 139204325

IUPAChexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.[Cl-].[Cl-].[Cl-].[Cl-].[Ni+2].[Ni+2]
InChIInChI=1S/6C14H10N6O2.4ClH.2Ni.24H2O/c6*21-11-17-13-7-3-1-5-15-9(7)10-8(4-2-6-16-10)14(13,19-11)20-12(22)18-13;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*1-6H,(H2,17,19,21)(H2,18,20,22);4*1H;;;24*1H2/q;;;;;;;;;;2*+2;;;;;;;;;;;;;;;;;;;;;;;;/p-4
InChIKeyZBFWRRNBLFAGHL-UHFFFAOYSA-J
MW2457.20 g/mol
LogP-31.25
Rot. Bonds

About hexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate

hexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate (PubChem CID 139204325) has the molecular formula C84H108Cl4N36Ni2O36 and a molecular weight of 2457.20 g/mol. Its IUPAC name is hexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate.

Molecular Properties

Compound Namehexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate
PubChem CID139204325
Molecular FormulaC84H108Cl4N36Ni2O36
Molecular Weight2457.20 g/mol
Exact Mass2452.52
IUPAC Namehexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.[Cl-].[Cl-].[Cl-].[Cl-].[Ni+2].[Ni+2]
InChIInChI=1S/6C14H10N6O2.4ClH.2Ni.24H2O/c6*21-11-17-13-7-3-1-5-15-9(7)10-8(4-2-6-16-10)14(13,19-11)20-12(22)18-13;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*1-6H,(H2,17,19,21)(H2,18,20,22);4*1H;;;24*1H2/q;;;;;;;;;;2*+2;;;;;;;;;;;;;;;;;;;;;;;;/p-4
InChIKeyZBFWRRNBLFAGHL-UHFFFAOYSA-J
XLogP-31.25
TPSA1404.24 Ų
H-Bond Donors24
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002457.20
LogP ≤ 5-31.25
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1024

Analyze hexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate?
The IUPAC name of hexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate (CID 139204325) is hexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate.
What is the SMILES notation for hexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate?
The canonical SMILES for hexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.[Cl-].[Cl-].[Cl-].[Cl-].[Ni+2].[Ni+2].
What is the InChIKey of hexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate?
The InChIKey is ZBFWRRNBLFAGHL-UHFFFAOYSA-J. The full InChI is InChI=1S/6C14H10N6O2.4ClH.2Ni.24H2O/c6*21-11-17-13-7-3-1-5-15-9(7)10-8(4-2-6-16-10)14(13,19-11)20-12(22)18-13;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*1-6H,(H2,17,19,21)(H2,18,20,22);4*1H;;;24*1H2/q;;;;;;;;;;2*+2;;;;;;;;;;;;;;;;;;;;;;;;/p-4.
What are the key properties of hexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate?
hexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate has a molecular weight of 2457.20 g/mol, XLogP of -31.25, 0 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate is sourced from PubChem (CID 139204325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).