carbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate

C54H116Mn3N12OY3-18 — CID 161373635

IUPACcarbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate
SMILESC[C@@H]1CC(C)(C)[N-]CC[N-][C@@H](C)CC(C)(C)[N-]CC[N-]1.C[C@@H]1CC(C)(C)[N-]CC[N-][C@@H](C)CC(C)(C)[N-]CC[N-]1.C[C@@H]1CC(C)(C)[N-]CC[N-][C@H](C)CC(C)(C)[N-]CC[N-]1.O.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Mn].[Mn].[Mn].[Y].[Y].[Y]
InChIInChI=1S/3C16H32N4.6CH3.3Mn.H2O.3Y/c3*1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;;;;;;;;;;;;;/h3*13-14H,7-12H2,1-6H3;6*1H3;;;;1H2;;;/q3*-4;6*-1;;;;;;;/t2*13-,14+;13-,14-;;;;;;;;;;;;;/m..1............./s1
InChIKeyGILPFOPVCUVUCP-PAPOOEETSA-N
MW1381.14 g/mol
LogP15.69
Rot. Bonds

About carbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate

carbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate (PubChem CID 161373635) has the molecular formula C54H116Mn3N12OY3-18 and a molecular weight of 1381.14 g/mol. Its IUPAC name is carbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate.

Molecular Properties

Compound Namecarbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate
PubChem CID161373635
Molecular FormulaC54H116Mn3N12OY3-18
Molecular Weight1381.14 g/mol
Exact Mass1380.48
IUPAC Namecarbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate
SMILESC[C@@H]1CC(C)(C)[N-]CC[N-][C@@H](C)CC(C)(C)[N-]CC[N-]1.C[C@@H]1CC(C)(C)[N-]CC[N-][C@@H](C)CC(C)(C)[N-]CC[N-]1.C[C@@H]1CC(C)(C)[N-]CC[N-][C@H](C)CC(C)(C)[N-]CC[N-]1.O.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Mn].[Mn].[Mn].[Y].[Y].[Y]
InChIInChI=1S/3C16H32N4.6CH3.3Mn.H2O.3Y/c3*1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;;;;;;;;;;;;;/h3*13-14H,7-12H2,1-6H3;6*1H3;;;;1H2;;;/q3*-4;6*-1;;;;;;;/t2*13-,14+;13-,14-;;;;;;;;;;;;;/m..1............./s1
InChIKeyGILPFOPVCUVUCP-PAPOOEETSA-N
XLogP15.69
TPSA200.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001381.14
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze carbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate with MolForge

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Related Compounds

1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;N-ethyl-N,1-dimethylpyrrolidin-4-id-3-amine;tris(N-ethyl-N,1,4-trimethylpyrrolidin-4-id-3-amine);tetrakis(yttrium)
CID 157564230
tris(N-ethyl-N,1-dimethylpyrrolidin-4-id-3-amine);(3S)-N-ethyl-1-methylpyrrolidin-4-id-3-amine;N-ethyl-N,1,4-trimethylpyrrolidin-4-id-3-amine;pentakis(yttrium)
CID 158135756
tris(N-ethyl-N,1-dimethylpyrrolidin-4-id-3-amine);bis(N-ethyl-N,1,4-trimethylpyrrolidin-4-id-3-amine);methane;pentakis(yttrium)
CID 158532494
Azanide;tris(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);bis(iron(6+));nickel;dodecacyanide
CID 11963913

Frequently Asked Questions

What is the IUPAC name of carbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate?
The IUPAC name of carbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate (CID 161373635) is carbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate.
What is the SMILES notation for carbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate?
The canonical SMILES for carbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate is C[C@@H]1CC(C)(C)[N-]CC[N-][C@@H](C)CC(C)(C)[N-]CC[N-]1.C[C@@H]1CC(C)(C)[N-]CC[N-][C@@H](C)CC(C)(C)[N-]CC[N-]1.C[C@@H]1CC(C)(C)[N-]CC[N-][C@H](C)CC(C)(C)[N-]CC[N-]1.O.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Mn].[Mn].[Mn].[Y].[Y].[Y].
What is the InChIKey of carbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate?
The InChIKey is GILPFOPVCUVUCP-PAPOOEETSA-N. The full InChI is InChI=1S/3C16H32N4.6CH3.3Mn.H2O.3Y/c3*1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;;;;;;;;;;;;;/h3*13-14H,7-12H2,1-6H3;6*1H3;;;;1H2;;;/q3*-4;6*-1;;;;;;;/t2*13-,14+;13-,14-;;;;;;;;;;;;;/m..1............./s1.
What are the key properties of carbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate?
carbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate has a molecular weight of 1381.14 g/mol, XLogP of 15.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane);manganese;trans-(7R,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazanidacyclotetradecane;tris(yttrium);hydrate is sourced from PubChem (CID 161373635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).