bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate

C32H72Br4N8Ni2O4 — CID 139079020

IUPACbis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate
SMILESC/C1=N\CCNC(C)(C)C/C(C)=N/CCNC(C)(C)C1.C/C1=N\CCNC(C)(C)C/C(C)=N/CCNC(C)(C)C1.O.O.O.O.[Br-].[Br-].[Br-].[Br-].[Ni+2].[Ni+2]
InChIInChI=1S/2C16H32N4.4BrH.2Ni.4H2O/c2*1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;;;;;;;;;;/h2*19-20H,7-12H2,1-6H3;4*1H;;;4*1H2/q;;;;;;2*+2;;;;/p-4/b2*17-13+,18-14+;;;;;;;;;;
InChIKeyDIRGRDXLGVRBJO-FCIXFZESSA-J
MW1069.98 g/mol
LogP-10.41
Rot. Bonds

About bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate

bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate (PubChem CID 139079020) has the molecular formula C32H72Br4N8Ni2O4 and a molecular weight of 1069.98 g/mol. Its IUPAC name is bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate.

Molecular Properties

Compound Namebis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate
PubChem CID139079020
Molecular FormulaC32H72Br4N8Ni2O4
Molecular Weight1069.98 g/mol
Exact Mass1064.11
IUPAC Namebis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate
SMILESC/C1=N\CCNC(C)(C)C/C(C)=N/CCNC(C)(C)C1.C/C1=N\CCNC(C)(C)C/C(C)=N/CCNC(C)(C)C1.O.O.O.O.[Br-].[Br-].[Br-].[Br-].[Ni+2].[Ni+2]
InChIInChI=1S/2C16H32N4.4BrH.2Ni.4H2O/c2*1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;;;;;;;;;;/h2*19-20H,7-12H2,1-6H3;4*1H;;;4*1H2/q;;;;;;2*+2;;;;/p-4/b2*17-13+,18-14+;;;;;;;;;;
InChIKeyDIRGRDXLGVRBJO-FCIXFZESSA-J
XLogP-10.41
TPSA223.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001069.98
LogP ≤ 5-10.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate?
The IUPAC name of bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate (CID 139079020) is bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate.
What is the SMILES notation for bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate?
The canonical SMILES for bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate is C/C1=N\CCNC(C)(C)C/C(C)=N/CCNC(C)(C)C1.C/C1=N\CCNC(C)(C)C/C(C)=N/CCNC(C)(C)C1.O.O.O.O.[Br-].[Br-].[Br-].[Br-].[Ni+2].[Ni+2].
What is the InChIKey of bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate?
The InChIKey is DIRGRDXLGVRBJO-FCIXFZESSA-J. The full InChI is InChI=1S/2C16H32N4.4BrH.2Ni.4H2O/c2*1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;;;;;;;;;;/h2*19-20H,7-12H2,1-6H3;4*1H;;;4*1H2/q;;;;;;2*+2;;;;/p-4/b2*17-13+,18-14+;;;;;;;;;;.
What are the key properties of bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate?
bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate has a molecular weight of 1069.98 g/mol, XLogP of -10.41, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradeca-7,14-diene);bis(nickel(2+));tetrabromide;tetrahydrate is sourced from PubChem (CID 139079020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).