azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide

C60H112Fe2N26Ni5-2 — CID 11963913

About azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide

azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide (PubChem CID 11963913) has the molecular formula C60H112Fe2N26Ni5-2 and a molecular weight of 1602.89 g/mol. Its IUPAC name is azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide.

Molecular Properties

• Compound Name: azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide
• PubChem CID: 11963913
• Molecular Formula: C60H112Fe2N26Ni5-2
• Molecular Weight: 1602.89 g/mol
• Exact Mass: 1598.50
• IUPAC Name: azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide
• SMILES: CC1CC(C)(C)NCCNC(C)CC(C)(C)NCCN1.CC1CC(C)(C)NCCNC(C)CC(C)(C)NCCN1.CC1CC(C)(C)NCCNC(C)CC(C)(C)NCCN1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+6].[Fe+6].[NH2-].[NH2-].[Ni].[Ni].[Ni].[Ni].[Ni]
• InChI: InChI=1S/3C16H36N4.12CN.2Fe.2H2N.5Ni/c3*1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;12*1-2;;;;;;;;;/h3*13-14,17-20H,7-12H2,1-6H3;;;;;;;;;;;;;;;2*1H2;;;;;/q;;;12*-1;2*+6;2*-1
• InChIKey: XBXARUILKIFWIW-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 496.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1602.89
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide?

The IUPAC name of azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide (CID 11963913) is azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide.

What is the SMILES notation for azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide?

The canonical SMILES for azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide is CC1CC(C)(C)NCCNC(C)CC(C)(C)NCCN1.CC1CC(C)(C)NCCNC(C)CC(C)(C)NCCN1.CC1CC(C)(C)NCCNC(C)CC(C)(C)NCCN1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+6].[Fe+6].[NH2-].[NH2-].[Ni].[Ni].[Ni].[Ni].[Ni].

What is the InChIKey of azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide?

The InChIKey is XBXARUILKIFWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H36N4.12CN.2Fe.2H2N.5Ni/c3*1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;12*1-2;;;;;;;;;/h3*13-14,17-20H,7-12H2,1-6H3;;;;;;;;;;;;;;;2*1H2;;;;;/q;;;12*-1;2*+6;2*-1;;;;;.

What are the key properties of azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide?

azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide has a molecular weight of 1602.89 g/mol, XLogP of 6.99, 0 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide is sourced from PubChem (CID 11963913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).