bis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide

C42H66Cr2Cu3N24-6 — CID 6396318

IUPACbis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide
SMILESC1C[N-]CCNCCC[N-]CCNC1.C1C[N-]CCNCCC[N-]CCNC1.C1C[N-]CCNCCC[N-]CCNC1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Cr+6].[Cr+6].[Cu].[Cu].[Cu]
InChIInChI=1S/3C10H22N4.12CN.2Cr.3Cu/c3*1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;12*1-2;;;;;/h3*11,14H,1-10H2;;;;;;;;;;;;;;;;;/q3*-2;12*-1;2*+6;;;
InChIKeyRCFDPTYANQFPIK-UHFFFAOYSA-N
MW1201.79 g/mol
LogP3.26
Rot. Bonds

About bis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide

bis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide (PubChem CID 6396318) has the molecular formula C42H66Cr2Cu3N24-6 and a molecular weight of 1201.79 g/mol. Its IUPAC name is bis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide.

Molecular Properties

Compound Namebis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide
PubChem CID6396318
Molecular FormulaC42H66Cr2Cu3N24-6
Molecular Weight1201.79 g/mol
Exact Mass1199.26
IUPAC Namebis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide
SMILESC1C[N-]CCNCCC[N-]CCNC1.C1C[N-]CCNCCC[N-]CCNC1.C1C[N-]CCNCCC[N-]CCNC1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Cr+6].[Cr+6].[Cu].[Cu].[Cu]
InChIInChI=1S/3C10H22N4.12CN.2Cr.3Cu/c3*1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;12*1-2;;;;;/h3*11,14H,1-10H2;;;;;;;;;;;;;;;;;/q3*-2;12*-1;2*+6;;;
InChIKeyRCFDPTYANQFPIK-UHFFFAOYSA-N
XLogP3.26
TPSA442.26 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.79
LogP ≤ 53.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide?
The IUPAC name of bis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide (CID 6396318) is bis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide.
What is the SMILES notation for bis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide?
The canonical SMILES for bis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide is C1C[N-]CCNCCC[N-]CCNC1.C1C[N-]CCNCCC[N-]CCNC1.C1C[N-]CCNCCC[N-]CCNC1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Cr+6].[Cr+6].[Cu].[Cu].[Cu].
What is the InChIKey of bis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide?
The InChIKey is RCFDPTYANQFPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H22N4.12CN.2Cr.3Cu/c3*1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;12*1-2;;;;;/h3*11,14H,1-10H2;;;;;;;;;;;;;;;;;/q3*-2;12*-1;2*+6;;;.
What are the key properties of bis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide?
bis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide has a molecular weight of 1201.79 g/mol, XLogP of 3.26, 0 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chromium(6+));copper;tris(1,8-diaza-4,11-diazanidacyclotetradecane);dodecacyanide is sourced from PubChem (CID 6396318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).