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

C43H47Cl2F3N4O2 — CID 58013394

IUPAC2,6-ditert-butyl-4-[[[4-[2,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(-c3cc(Cl)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3Cl)c(C(F)(F)F)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C43H47Cl2F3N4O2/c1-39(2,3)30-15-24(16-31(37(30)53)40(4,5)6)22-49-51-26-13-14-27(29(19-26)43(46,47)48)28-20-35(45)36(21-34(28)44)52-50-23-25-17-32(41(7,8)9)38(54)33(18-25)42(10,11)12/h13-23H,1-12H3/b51-49+,52-50+
InChIKeyMNMSAOCSHIJJSV-BILXIUEVSA-N
MW779.78 g/mol
LogP14.67
Rot. Bonds5

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

2,6-ditert-butyl-4-[[[4-[2,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58013394) has the molecular formula C43H47Cl2F3N4O2 and a molecular weight of 779.78 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[4-[2,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[4-[2,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58013394
Molecular FormulaC43H47Cl2F3N4O2
Molecular Weight779.78 g/mol
Exact Mass778.30
IUPAC Name2,6-ditert-butyl-4-[[[4-[2,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(-c3cc(Cl)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3Cl)c(C(F)(F)F)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C43H47Cl2F3N4O2/c1-39(2,3)30-15-24(16-31(37(30)53)40(4,5)6)22-49-51-26-13-14-27(29(19-26)43(46,47)48)28-20-35(45)36(21-34(28)44)52-50-23-25-17-32(41(7,8)9)38(54)33(18-25)42(10,11)12/h13-23H,1-12H3/b51-49+,52-50+
InChIKeyMNMSAOCSHIJJSV-BILXIUEVSA-N
XLogP14.67
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.78
LogP ≤ 514.67
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 2,6-ditert-butyl-4-[[[4-[2,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[[4-[2,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[[4-[2,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58013394) is 2,6-ditert-butyl-4-[[[4-[2,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[4-[2,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[[4-[2,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2ccc(-c3cc(Cl)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3Cl)c(C(F)(F)F)c2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[[4-[2,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is MNMSAOCSHIJJSV-BILXIUEVSA-N. The full InChI is InChI=1S/C43H47Cl2F3N4O2/c1-39(2,3)30-15-24(16-31(37(30)53)40(4,5)6)22-49-51-26-13-14-27(29(19-26)43(46,47)48)28-20-35(45)36(21-34(28)44)52-50-23-25-17-32(41(7,8)9)38(54)33(18-25)42(10,11)12/h13-23H,1-12H3/b51-49+,52-50+.
What are the key properties of 2,6-ditert-butyl-4-[[[4-[2,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[[4-[2,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 779.78 g/mol, XLogP of 14.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[[4-[2,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).