(4E)-2-tert-butyl-4-[[[4-[4-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one

C50H44F6N4O2 — CID 58013368

IUPAC(4E)-2-tert-butyl-4-[[[4-[4-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=C(\N=N\c2ccc(-c3ccc(/N=N/C(=C4\C=C(C)C(=O)C(C(C)(C)C)=C4)c4ccccc4)cc3C(F)(F)F)c(C(F)(F)F)c2)c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C50H44F6N4O2/c1-29-23-33(25-41(45(29)61)47(3,4)5)43(31-15-11-9-12-16-31)59-57-35-19-21-37(39(27-35)49(51,52)53)38-22-20-36(28-40(38)50(54,55)56)58-60-44(32-17-13-10-14-18-32)34-24-30(2)46(62)42(26-34)48(6,7)8/h9-28H,1-8H3/b43-33+,44-34+,59-57+,60-58+
InChIKeyZBMRHKAWXLTMBL-BZXBBPJJSA-N
MW846.92 g/mol
LogP15.38
Rot. Bonds7

About (4E)-2-tert-butyl-4-[[[4-[4-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one

(4E)-2-tert-butyl-4-[[[4-[4-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one (PubChem CID 58013368) has the molecular formula C50H44F6N4O2 and a molecular weight of 846.92 g/mol. Its IUPAC name is (4E)-2-tert-butyl-4-[[[4-[4-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-2-tert-butyl-4-[[[4-[4-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one
PubChem CID58013368
Molecular FormulaC50H44F6N4O2
Molecular Weight846.92 g/mol
Exact Mass846.34
IUPAC Name(4E)-2-tert-butyl-4-[[[4-[4-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=C(\N=N\c2ccc(-c3ccc(/N=N/C(=C4\C=C(C)C(=O)C(C(C)(C)C)=C4)c4ccccc4)cc3C(F)(F)F)c(C(F)(F)F)c2)c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C50H44F6N4O2/c1-29-23-33(25-41(45(29)61)47(3,4)5)43(31-15-11-9-12-16-31)59-57-35-19-21-37(39(27-35)49(51,52)53)38-22-20-36(28-40(38)50(54,55)56)58-60-44(32-17-13-10-14-18-32)34-24-30(2)46(62)42(26-34)48(6,7)8/h9-28H,1-8H3/b43-33+,44-34+,59-57+,60-58+
InChIKeyZBMRHKAWXLTMBL-BZXBBPJJSA-N
XLogP15.38
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.92
LogP ≤ 515.38
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-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-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-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-2-tert-butyl-4-[[[4-[4-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one (CID 58013368) is (4E)-2-tert-butyl-4-[[[4-[4-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-2-tert-butyl-4-[[[4-[4-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-2-tert-butyl-4-[[[4-[4-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one is CC1=C/C(=C(\N=N\c2ccc(-c3ccc(/N=N/C(=C4\C=C(C)C(=O)C(C(C)(C)C)=C4)c4ccccc4)cc3C(F)(F)F)c(C(F)(F)F)c2)c2ccccc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of (4E)-2-tert-butyl-4-[[[4-[4-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one?
The InChIKey is ZBMRHKAWXLTMBL-BZXBBPJJSA-N. The full InChI is InChI=1S/C50H44F6N4O2/c1-29-23-33(25-41(45(29)61)47(3,4)5)43(31-15-11-9-12-16-31)59-57-35-19-21-37(39(27-35)49(51,52)53)38-22-20-36(28-40(38)50(54,55)56)58-60-44(32-17-13-10-14-18-32)34-24-30(2)46(62)42(26-34)48(6,7)8/h9-28H,1-8H3/b43-33+,44-34+,59-57+,60-58+.
What are the key properties of (4E)-2-tert-butyl-4-[[[4-[4-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one?
(4E)-2-tert-butyl-4-[[[4-[4-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one has a molecular weight of 846.92 g/mol, XLogP of 15.38, 7 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-[[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]-phenylmethylidene]-6-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).