copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one)

C84H104Cu2N4O8 — CID 5256078

IUPACcopper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one)
SMILESCC(C)(C)C1=CC(/N=C\c2ccccc2O)(C2(/N=C/c3ccccc3O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O.CC(C)(C)C1=CC(/N=C\c2ccccc2O)(C2(/N=C/c3ccccc3O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O.[Cu].[Cu]
InChIInChI=1S/2C42H52N2O4.2Cu/c2*1-37(2,3)29-21-41(22-30(35(29)47)38(4,5)6,43-25-27-17-13-15-19-33(27)45)42(44-26-28-18-14-16-20-34(28)46)23-31(39(7,8)9)36(48)32(24-42)40(10,11)12;;/h2*13-26,45-46H,1-12H3;;/b2*43-25-,44-26+;;
InChIKeyXIAZNJCRZCYHTL-BXTBZVTKSA-N
MW1424.87 g/mol
LogP18.33
Rot. Bonds10

About copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one)

copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one) (PubChem CID 5256078) has the molecular formula C84H104Cu2N4O8 and a molecular weight of 1424.87 g/mol. Its IUPAC name is copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one).

Molecular Properties

Compound Namecopper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one)
PubChem CID5256078
Molecular FormulaC84H104Cu2N4O8
Molecular Weight1424.87 g/mol
Exact Mass1422.64
IUPAC Namecopper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one)
SMILESCC(C)(C)C1=CC(/N=C\c2ccccc2O)(C2(/N=C/c3ccccc3O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O.CC(C)(C)C1=CC(/N=C\c2ccccc2O)(C2(/N=C/c3ccccc3O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O.[Cu].[Cu]
InChIInChI=1S/2C42H52N2O4.2Cu/c2*1-37(2,3)29-21-41(22-30(35(29)47)38(4,5)6,43-25-27-17-13-15-19-33(27)45)42(44-26-28-18-14-16-20-34(28)46)23-31(39(7,8)9)36(48)32(24-42)40(10,11)12;;/h2*13-26,45-46H,1-12H3;;/b2*43-25-,44-26+;;
InChIKeyXIAZNJCRZCYHTL-BXTBZVTKSA-N
XLogP18.33
TPSA198.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.87
LogP ≤ 518.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one) with MolForge

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Related Compounds

2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropanal
CID 136613128
zinc 2-(methyliminomethyl)phenol
CID 135422153
ethane;2-(methyliminomethyl)phenol
CID 136650397
CID 155704691
CID 155704691
N-tert-butyl-N-[(2-hydroxyphenyl)methylideneamino]benzamide
CID 137119691
4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one
CID 141114191
2-(2-methylbutan-2-yliminomethyl)phenol
CID 153389272
2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol
CID 136722731
methyl 2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropanoate
CID 136898417
2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one
CID 10994331
2-[1-[(2-hydroxyphenyl)methylideneamino]prop-1-enyliminomethyl]phenol
CID 173045611
copper;2-[(E)-hydrazinylidenemethyl]phenol;hydrate
CID 137286073

Frequently Asked Questions

What is the IUPAC name of copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one)?
The IUPAC name of copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one) (CID 5256078) is copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one).
What is the SMILES notation for copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one)?
The canonical SMILES for copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one) is CC(C)(C)C1=CC(/N=C\c2ccccc2O)(C2(/N=C/c3ccccc3O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O.CC(C)(C)C1=CC(/N=C\c2ccccc2O)(C2(/N=C/c3ccccc3O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O.[Cu].[Cu].
What is the InChIKey of copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one)?
The InChIKey is XIAZNJCRZCYHTL-BXTBZVTKSA-N. The full InChI is InChI=1S/2C42H52N2O4.2Cu/c2*1-37(2,3)29-21-41(22-30(35(29)47)38(4,5)6,43-25-27-17-13-15-19-33(27)45)42(44-26-28-18-14-16-20-34(28)46)23-31(39(7,8)9)36(48)32(24-42)40(10,11)12;;/h2*13-26,45-46H,1-12H3;;/b2*43-25-,44-26+;;.
What are the key properties of copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one)?
copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one) has a molecular weight of 1424.87 g/mol, XLogP of 18.33, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one) is sourced from PubChem (CID 5256078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).