copper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole)

C28H44CuN4O4P2S4 — CID 139080243

IUPACcopper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole)
SMILESC[C@@H]1CC(C)(C)NCCN[C@@H](C)CC(C)(C)NCCN1.S=P1([S-])Oc2ccccc2O1.S=P1([S-])Oc2ccccc2O1.[Cu+2]
InChIInChI=1S/C16H36N4.2C6H5O2PS2.Cu/c1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;2*10-9(11)7-5-3-1-2-4-6(5)8-9;/h13-14,17-20H,7-12H2,1-6H3;2*1-4H,(H,10,11);/q;;;+2/p-2/t13-,14+;;;
InChIKeyLPUNKGPPYQMLKQ-OBJIRFSESA-L
MW754.45 g/mol
LogP5.93
Rot. Bonds

About copper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole)

copper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole) (PubChem CID 139080243) has the molecular formula C28H44CuN4O4P2S4 and a molecular weight of 754.45 g/mol. Its IUPAC name is copper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole).

Molecular Properties

Compound Namecopper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole)
PubChem CID139080243
Molecular FormulaC28H44CuN4O4P2S4
Molecular Weight754.45 g/mol
Exact Mass753.10
IUPAC Namecopper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole)
SMILESC[C@@H]1CC(C)(C)NCCN[C@@H](C)CC(C)(C)NCCN1.S=P1([S-])Oc2ccccc2O1.S=P1([S-])Oc2ccccc2O1.[Cu+2]
InChIInChI=1S/C16H36N4.2C6H5O2PS2.Cu/c1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;2*10-9(11)7-5-3-1-2-4-6(5)8-9;/h13-14,17-20H,7-12H2,1-6H3;2*1-4H,(H,10,11);/q;;;+2/p-2/t13-,14+;;;
InChIKeyLPUNKGPPYQMLKQ-OBJIRFSESA-L
XLogP5.93
TPSA85.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.45
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze copper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cobalt(3+);5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;dihydrate
CID 10981759
2-(1,3-benzodioxol-2-yl)-2-methylimidazolidine
CID 70472965
(2R,4S)-2,4-dimethyl-4-phenylpyrrolidine
CID 102398914
2,3-dimethyl-2-phenylpiperazine
CID 123924285
N,2,2-trimethyl-N-phenylpiperidin-4-amine;hydrochloride
CID 156708950
3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride
CID 6603677
2-(2,2-dimethylpiperidin-4-yl)pyridine
CID 117258212
N-(2-bromophenyl)-N,2,2-trimethylpiperidin-4-amine
CID 115145458
4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 82014137
2-methyl-2-propan-2-yl-3,4-dihydro-1,4-benzoxazine
CID 114494580
cyanoiminomethylideneazanide;dicyanoazanide;N,N-dimethylformamide;bis(nickel(2+));bis(trans-(7S,14S)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane);perchlorate
CID 139149736
1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride
CID 53313999

Frequently Asked Questions

What is the IUPAC name of copper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole)?
The IUPAC name of copper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole) (CID 139080243) is copper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole).
What is the SMILES notation for copper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole)?
The canonical SMILES for copper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole) is C[C@@H]1CC(C)(C)NCCN[C@@H](C)CC(C)(C)NCCN1.S=P1([S-])Oc2ccccc2O1.S=P1([S-])Oc2ccccc2O1.[Cu+2].
What is the InChIKey of copper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole)?
The InChIKey is LPUNKGPPYQMLKQ-OBJIRFSESA-L. The full InChI is InChI=1S/C16H36N4.2C6H5O2PS2.Cu/c1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;2*10-9(11)7-5-3-1-2-4-6(5)8-9;/h13-14,17-20H,7-12H2,1-6H3;2*1-4H,(H,10,11);/q;;;+2/p-2/t13-,14+;;;.
What are the key properties of copper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole)?
copper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole) has a molecular weight of 754.45 g/mol, XLogP of 5.93, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;cis-(7S,14R)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;bis(2-sulfanylidene-2-sulfido-1,3,2λ5-benzodioxaphosphole) is sourced from PubChem (CID 139080243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).