2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one

C42H48Cl2N4O3 — CID 58704984

IUPAC2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2cc(Cl)cc(Oc3cc(Cl)cc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c3)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C42H48Cl2N4O3/c1-39(2,3)33-13-25(14-34(37(33)49)40(4,5)6)23-45-47-29-17-27(43)19-31(21-29)51-32-20-28(44)18-30(22-32)48-46-24-26-15-35(41(7,8)9)38(50)36(16-26)42(10,11)12/h13-24H,1-12H3/b47-45+,48-46+
InChIKeyYQZSLZGMXLLINV-MLGMXDONSA-N
MW727.78 g/mol
LogP13.78
Rot. Bonds6

About 2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58704984) has the molecular formula C42H48Cl2N4O3 and a molecular weight of 727.78 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58704984
Molecular FormulaC42H48Cl2N4O3
Molecular Weight727.78 g/mol
Exact Mass726.31
IUPAC Name2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2cc(Cl)cc(Oc3cc(Cl)cc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c3)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C42H48Cl2N4O3/c1-39(2,3)33-13-25(14-34(37(33)49)40(4,5)6)23-45-47-29-17-27(43)19-31(21-29)51-32-20-28(44)18-30(22-32)48-46-24-26-15-35(41(7,8)9)38(50)36(16-26)42(10,11)12/h13-24H,1-12H3/b47-45+,48-46+
InChIKeyYQZSLZGMXLLINV-MLGMXDONSA-N
XLogP13.78
TPSA92.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.78
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 13007847
2,6-ditert-butyl-4-[[[4-chloro-2-[5-chloro-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013487
2,6-ditert-butyl-4-[[[4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013430
2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]sulfonylphenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58704961
2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013367
2,6-ditert-butyl-4-[[[2,6-dibromo-4-[3,5-dibromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013458
(4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one
CID 20734274
2,6-ditert-butyl-4-[[[2,5-dichloro-4-[2,5-dichloro-4-[1-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013345
(4Z)-2-tert-butyl-6-methyl-4-[[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 20734254
4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide
CID 121370129
(4Z)-2-tert-butyl-6-[5-[(3E)-5-tert-butyl-3-[[(4-fluorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 163583554
4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20734291

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58704984) is 2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2cc(Cl)cc(Oc3cc(Cl)cc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c3)c2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is YQZSLZGMXLLINV-MLGMXDONSA-N. The full InChI is InChI=1S/C42H48Cl2N4O3/c1-39(2,3)33-13-25(14-34(37(33)49)40(4,5)6)23-45-47-29-17-27(43)19-31(21-29)51-32-20-28(44)18-30(22-32)48-46-24-26-15-35(41(7,8)9)38(50)36(16-26)42(10,11)12/h13-24H,1-12H3/b47-45+,48-46+.
What are the key properties of 2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 727.78 g/mol, XLogP of 13.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58704984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).