(4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one

C41H42F6N4O2 — CID 58013497

IUPAC(4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=C\N=N\c2ccc(-c3cc(C(F)(F)F)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(C(F)(F)F)c3)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C41H42F6N4O2/c1-23-15-24(16-31(35(23)52)37(2,3)4)21-48-50-28-13-11-26(12-14-28)27-19-29(40(42,43)44)34(30(20-27)41(45,46)47)51-49-22-25-17-32(38(5,6)7)36(53)33(18-25)39(8,9)10/h11-22H,1-10H3/b24-21+,50-48+,51-49+
InChIKeyDWKYINGOIUMLEI-YLQBFRKESA-N
MW736.80 g/mol
LogP13.36
Rot. Bonds5

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

(4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one (PubChem CID 58013497) has the molecular formula C41H42F6N4O2 and a molecular weight of 736.80 g/mol. Its IUPAC name is (4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one
PubChem CID58013497
Molecular FormulaC41H42F6N4O2
Molecular Weight736.80 g/mol
Exact Mass736.32
IUPAC Name(4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=C\N=N\c2ccc(-c3cc(C(F)(F)F)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(C(F)(F)F)c3)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C41H42F6N4O2/c1-23-15-24(16-31(35(23)52)37(2,3)4)21-48-50-28-13-11-26(12-14-28)27-19-29(40(42,43)44)34(30(20-27)41(45,46)47)51-49-22-25-17-32(38(5,6)7)36(53)33(18-25)39(8,9)10/h11-22H,1-10H3/b24-21+,50-48+,51-49+
InChIKeyDWKYINGOIUMLEI-YLQBFRKESA-N
XLogP13.36
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.80
LogP ≤ 513.36
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 (4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one (CID 58013497) is (4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one is CC1=C/C(=C\N=N\c2ccc(-c3cc(C(F)(F)F)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(C(F)(F)F)c3)cc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of (4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one?
The InChIKey is DWKYINGOIUMLEI-YLQBFRKESA-N. The full InChI is InChI=1S/C41H42F6N4O2/c1-23-15-24(16-31(35(23)52)37(2,3)4)21-48-50-28-13-11-26(12-14-28)27-19-29(40(42,43)44)34(30(20-27)41(45,46)47)51-49-22-25-17-32(38(5,6)7)36(53)33(18-25)39(8,9)10/h11-22H,1-10H3/b24-21+,50-48+,51-49+.
What are the key properties of (4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one?
(4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one has a molecular weight of 736.80 g/mol, XLogP of 13.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-tert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-3,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).