4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C44H46Br2F6N4O2 — CID 58013361

IUPAC4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2cc(C(F)(F)F)c(-c3cc(Br)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3C(F)(F)F)cc2Br)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C44H46Br2F6N4O2/c1-39(2,3)29-13-23(14-30(37(29)57)40(4,5)6)21-53-55-35-19-27(43(47,48)49)25(17-33(35)45)26-18-34(46)36(20-28(26)44(50,51)52)56-54-22-24-15-31(41(7,8)9)38(58)32(16-24)42(10,11)12/h13-22H,1-12H3/b55-53+,56-54+
InChIKeyCWBYGLZQMJBIQE-DSZBTAPASA-N
MW936.67 g/mol
LogP15.91
Rot. Bonds5

About 4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 58013361) has the molecular formula C44H46Br2F6N4O2 and a molecular weight of 936.67 g/mol. Its IUPAC name is 4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
PubChem CID58013361
Molecular FormulaC44H46Br2F6N4O2
Molecular Weight936.67 g/mol
Exact Mass934.19
IUPAC Name4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2cc(C(F)(F)F)c(-c3cc(Br)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3C(F)(F)F)cc2Br)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C44H46Br2F6N4O2/c1-39(2,3)29-13-23(14-30(37(29)57)40(4,5)6)21-53-55-35-19-27(43(47,48)49)25(17-33(35)45)26-18-34(46)36(20-28(26)44(50,51)52)56-54-22-24-15-31(41(7,8)9)38(58)32(16-24)42(10,11)12/h13-22H,1-12H3/b55-53+,56-54+
InChIKeyCWBYGLZQMJBIQE-DSZBTAPASA-N
XLogP15.91
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.67
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 58013361) is 4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2cc(C(F)(F)F)c(-c3cc(Br)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3C(F)(F)F)cc2Br)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The InChIKey is CWBYGLZQMJBIQE-DSZBTAPASA-N. The full InChI is InChI=1S/C44H46Br2F6N4O2/c1-39(2,3)29-13-23(14-30(37(29)57)40(4,5)6)21-53-55-35-19-27(43(47,48)49)25(17-33(35)45)26-18-34(46)36(20-28(26)44(50,51)52)56-54-22-24-15-31(41(7,8)9)38(58)32(16-24)42(10,11)12/h13-22H,1-12H3/b55-53+,56-54+.
What are the key properties of 4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 936.67 g/mol, XLogP of 15.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-bromo-4-[5-bromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).