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

C44H48F6N4O2 — CID 58013419

IUPAC2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2cccc(-c3cccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c3C(F)(F)F)c2C(F)(F)F)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C44H48F6N4O2/c1-39(2,3)29-19-25(20-30(37(29)55)40(4,5)6)23-51-53-33-17-13-15-27(35(33)43(45,46)47)28-16-14-18-34(36(28)44(48,49)50)54-52-24-26-21-31(41(7,8)9)38(56)32(22-26)42(10,11)12/h13-24H,1-12H3/b53-51+,54-52+
InChIKeyJGCMBKMXXXVSSV-NQOGYPPHSA-N
MW778.88 g/mol
LogP14.38
Rot. Bonds5

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

2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58013419) has the molecular formula C44H48F6N4O2 and a molecular weight of 778.88 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58013419
Molecular FormulaC44H48F6N4O2
Molecular Weight778.88 g/mol
Exact Mass778.37
IUPAC Name2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2cccc(-c3cccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c3C(F)(F)F)c2C(F)(F)F)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C44H48F6N4O2/c1-39(2,3)29-19-25(20-30(37(29)55)40(4,5)6)23-51-53-33-17-13-15-27(35(33)43(45,46)47)28-16-14-18-34(36(28)44(48,49)50)54-52-24-26-21-31(41(7,8)9)38(56)32(22-26)42(10,11)12/h13-24H,1-12H3/b53-51+,54-52+
InChIKeyJGCMBKMXXXVSSV-NQOGYPPHSA-N
XLogP14.38
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.88
LogP ≤ 514.38
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 2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-2-(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-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58013419) is 2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2cccc(-c3cccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c3C(F)(F)F)c2C(F)(F)F)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is JGCMBKMXXXVSSV-NQOGYPPHSA-N. The full InChI is InChI=1S/C44H48F6N4O2/c1-39(2,3)29-19-25(20-30(37(29)55)40(4,5)6)23-51-53-33-17-13-15-27(35(33)43(45,46)47)28-16-14-18-34(36(28)44(48,49)50)54-52-24-26-21-31(41(7,8)9)38(56)32(22-26)42(10,11)12/h13-24H,1-12H3/b53-51+,54-52+.
What are the key properties of 2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 778.88 g/mol, XLogP of 14.38, 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-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).