dicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene

C72H88Cu2N4O4 — CID 139173125

IUPACdicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene
SMILESCc1cccc(C)c1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].Cc1cccc(C)c1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].Cc1ccccc1.Cc1ccccc1.[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1
InChIInChI=1S/2C23H31NO.2C7H8.2C6H6NO.2Cu/c2*1-15-10-9-11-16(2)20(15)24-14-17-12-18(22(3,4)5)13-19(21(17)25)23(6,7)8;2*1-7-5-3-2-4-6-7;2*8-5-6-3-1-2-4-7-6;;/h2*9-14,25H,1-8H3;2*2-6H,1H3;2*1-4H,5H2;;/q;;;;2*-1;2*+2/p-2/b2*24-14+;;;;;;
InChIKeyHYHXSWFOBQKCNM-RPIRLKQBSA-L
MW1200.61 g/mol
LogP15.31
Rot. Bonds6

About dicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene

dicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene (PubChem CID 139173125) has the molecular formula C72H88Cu2N4O4 and a molecular weight of 1200.61 g/mol. Its IUPAC name is dicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene.

Molecular Properties

Compound Namedicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene
PubChem CID139173125
Molecular FormulaC72H88Cu2N4O4
Molecular Weight1200.61 g/mol
Exact Mass1198.54
IUPAC Namedicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene
SMILESCc1cccc(C)c1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].Cc1cccc(C)c1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].Cc1ccccc1.Cc1ccccc1.[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1
InChIInChI=1S/2C23H31NO.2C7H8.2C6H6NO.2Cu/c2*1-15-10-9-11-16(2)20(15)24-14-17-12-18(22(3,4)5)13-19(21(17)25)23(6,7)8;2*1-7-5-3-2-4-6-7;2*8-5-6-3-1-2-4-7-6;;/h2*9-14,25H,1-8H3;2*2-6H,1H3;2*1-4H,5H2;;/q;;;;2*-1;2*+2/p-2/b2*24-14+;;;;;;
InChIKeyHYHXSWFOBQKCNM-RPIRLKQBSA-L
XLogP15.31
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001200.61
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene 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

[ONOcat]Fe(py)3
CID 139042405
Benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)
CID 139047678
bis(4-Adamantylphenoxy)-bis(2-pyridylmethoxy)-titanium
CID 139063996
Bis{mu-1-[(2-oxidophenyl)iminomethyl]-2-naphtholato}bis[pyridinecopper(II)]
CID 139078158
(10) Ti(OPy)2(oPP)2
CID 139128838
Bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
CID 139128839
(12) Ti(OPy)2(DMP)2
CID 139128840
(13) Ti(OPy)2(DIP)2
CID 139128841
(tBuClip)Mo(O)(Lut) . CH3CN
CID 139136895
tBu-Ni-tBu-Ni-Bip
CID 139168364
Dicopper;bis(2-(benzhydryliminomethyl)phenolate);bis(pyridin-2-ylmethanolate)
CID 139173107
bis(2,4-ditert-butyl-6-[[2-[(S)-methoxy(pyridin-2-yl)methyl]azanidylphenyl]methylideneamino]phenolate);bis(iron(3+));oxygen(2-)
CID 168302773

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene?
The IUPAC name of dicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene (CID 139173125) is dicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene.
What is the SMILES notation for dicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene?
The canonical SMILES for dicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene is Cc1cccc(C)c1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].Cc1cccc(C)c1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].Cc1ccccc1.Cc1ccccc1.[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.
What is the InChIKey of dicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene?
The InChIKey is HYHXSWFOBQKCNM-RPIRLKQBSA-L. The full InChI is InChI=1S/2C23H31NO.2C7H8.2C6H6NO.2Cu/c2*1-15-10-9-11-16(2)20(15)24-14-17-12-18(22(3,4)5)13-19(21(17)25)23(6,7)8;2*1-7-5-3-2-4-6-7;2*8-5-6-3-1-2-4-7-6;;/h2*9-14,25H,1-8H3;2*2-6H,1H3;2*1-4H,5H2;;/q;;;;2*-1;2*+2/p-2/b2*24-14+;;;;;;.
What are the key properties of dicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene?
dicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene has a molecular weight of 1200.61 g/mol, XLogP of 15.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene is sourced from PubChem (CID 139173125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).