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

C56H56F6N4O2 — CID 58013447

IUPAC2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(-c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C56H56F6N4O2/c1-51(2,3)45-25-33(26-46(49(45)67)52(4,5)6)31-63-65-39-21-23-41(43(29-39)35-13-17-37(18-14-35)55(57,58)59)42-24-22-40(30-44(42)36-15-19-38(20-16-36)56(60,61)62)66-64-32-34-27-47(53(7,8)9)50(68)48(28-34)54(10,11)12/h13-32H,1-12H3/b65-63+,66-64+
InChIKeyBMJYZBANBAZETG-QSPQIQFQSA-N
MW931.08 g/mol
LogP17.72
Rot. Bonds7

About 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]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]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58013447) has the molecular formula C56H56F6N4O2 and a molecular weight of 931.08 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58013447
Molecular FormulaC56H56F6N4O2
Molecular Weight931.08 g/mol
Exact Mass930.43
IUPAC Name2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(-c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C56H56F6N4O2/c1-51(2,3)45-25-33(26-46(49(45)67)52(4,5)6)31-63-65-39-21-23-41(43(29-39)35-13-17-37(18-14-35)55(57,58)59)42-24-22-40(30-44(42)36-15-19-38(20-16-36)56(60,61)62)66-64-32-34-27-47(53(7,8)9)50(68)48(28-34)54(10,11)12/h13-32H,1-12H3/b65-63+,66-64+
InChIKeyBMJYZBANBAZETG-QSPQIQFQSA-N
XLogP17.72
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.08
LogP ≤ 517.72
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-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]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-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58013447) is 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2ccc(-c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)c2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is BMJYZBANBAZETG-QSPQIQFQSA-N. The full InChI is InChI=1S/C56H56F6N4O2/c1-51(2,3)45-25-33(26-46(49(45)67)52(4,5)6)31-63-65-39-21-23-41(43(29-39)35-13-17-37(18-14-35)55(57,58)59)42-24-22-40(30-44(42)36-15-19-38(20-16-36)56(60,61)62)66-64-32-34-27-47(53(7,8)9)50(68)48(28-34)54(10,11)12/h13-32H,1-12H3/b65-63+,66-64+.
What are the key properties of 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]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]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 931.08 g/mol, XLogP of 17.72, 7 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-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-[4-(trifluoromethyl)phenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).