(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

C43H48F4N4O2 — CID 163583554

IUPAC(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
SMILESCC(C)(C)C1=C/C(=C/N=N/c2ccc(C(F)(F)F)cc2)C=C(C(C)(C)CCC(C)(C)C2=C/C(=C/N=N/c3ccc(F)cc3)C=C(C(C)(C)C)C2=O)C1=O
InChIInChI=1S/C43H48F4N4O2/c1-39(2,3)33-21-27(25-48-50-31-15-11-29(12-16-31)43(45,46)47)23-35(37(33)52)41(7,8)19-20-42(9,10)36-24-28(22-34(38(36)53)40(4,5)6)26-49-51-32-17-13-30(44)14-18-32/h11-18,21-26H,19-20H2,1-10H3/b27-25-,28-26+,50-48+,51-49+
InChIKeyGJPJICGVVLWNKY-FGGMSMPUSA-N
MW728.88 g/mol
LogP13.28
Rot. Bonds9

About (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

(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 (PubChem CID 163583554) has the molecular formula C43H48F4N4O2 and a molecular weight of 728.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163583554
Molecular FormulaC43H48F4N4O2
Molecular Weight728.88 g/mol
Exact Mass728.37
IUPAC Name(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
SMILESCC(C)(C)C1=C/C(=C/N=N/c2ccc(C(F)(F)F)cc2)C=C(C(C)(C)CCC(C)(C)C2=C/C(=C/N=N/c3ccc(F)cc3)C=C(C(C)(C)C)C2=O)C1=O
InChIInChI=1S/C43H48F4N4O2/c1-39(2,3)33-21-27(25-48-50-31-15-11-29(12-16-31)43(45,46)47)23-35(37(33)52)41(7,8)19-20-42(9,10)36-24-28(22-34(38(36)53)40(4,5)6)26-49-51-32-17-13-30(44)14-18-32/h11-18,21-26H,19-20H2,1-10H3/b27-25-,28-26+,50-48+,51-49+
InChIKeyGJPJICGVVLWNKY-FGGMSMPUSA-N
XLogP13.28
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.88
LogP ≤ 513.28
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 (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 with MolForge

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Related Compounds

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-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 59945010
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-[[[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
2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 70966903
4-[[(4-bromophenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one;2-tert-butyl-4-[2-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-6-methylcyclohexa-2,5-dien-1-one;(4E)-2-tert-butyl-4-(3-tert-butyl-4-oxonaphthalen-1-ylidene)naphthalen-1-one;(4E)-4-(3-tert-butyl-4-oxonaphthalen-1-ylidene)-2-methylnaphthalen-1-one;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[4-[(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-[[(4-fluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-dicyclohexyl-4-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one;N-(2,2-diphenylethenyl)-4-[1-[4-[N-(2,2-diphenylethenyl)-4-methoxyanilino]phenyl]cyclohexyl]-N-(4-methoxyphenyl)aniline;(4E)-2-(2-methylbutan-2-yl)-4-[3-(2-methylbutan-2-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one;(4E)-2-methyl-4-(3-methyl-4-oxonaphthalen-1-ylidene)naphthalen-1-one
CID 159065470
2,6-ditert-butyl-4-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013398
6,13-bis(2-ethyl-6-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[2-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;(4E)-2-(2-methylbutan-2-yl)-4-[3-(2-methylbutan-2-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one
CID 167555858
(4-iodophenyl)-[4-(trifluoromethyl)phenyl]diazene
CID 125475798
1-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 62787435
[4-(trifluoromethyl)phenyl]-[3-(2,4,4-trimethylpentan-2-yl)phenyl]diazene
CID 142659934
4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]benzaldehyde
CID 129101740

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C1=C/C(=C/N=N/c2ccc(C(F)(F)F)cc2)C=C(C(C)(C)CCC(C)(C)C2=C/C(=C/N=N/c3ccc(F)cc3)C=C(C(C)(C)C)C2=O)C1=O.
What is the InChIKey of (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?
The InChIKey is GJPJICGVVLWNKY-FGGMSMPUSA-N. The full InChI is InChI=1S/C43H48F4N4O2/c1-39(2,3)33-21-27(25-48-50-31-15-11-29(12-16-31)43(45,46)47)23-35(37(33)52)41(7,8)19-20-42(9,10)36-24-28(22-34(38(36)53)40(4,5)6)26-49-51-32-17-13-30(44)14-18-32/h11-18,21-26H,19-20H2,1-10H3/b27-25-,28-26+,50-48+,51-49+.
What are the key properties of (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?
(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 has a molecular weight of 728.88 g/mol, XLogP of 13.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163583554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).