2,6-ditert-butyl-4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one

C39H38F6N4O4 — CID 20759644

IUPAC2,6-ditert-butyl-4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(C(C)(C)c3ccc(/N=N/C=C4C=C(OC(F)(F)F)C(=O)C(OC(F)(F)F)=C4)cc3)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C39H38F6N4O4/c1-35(2,3)29-17-23(18-30(33(29)50)36(4,5)6)21-46-48-27-13-9-25(10-14-27)37(7,8)26-11-15-28(16-12-26)49-47-22-24-19-31(52-38(40,41)42)34(51)32(20-24)53-39(43,44)45/h9-22H,1-8H3/b48-46+,49-47+
InChIKeyPJOMXULJQPNEJE-ROHDNENLSA-N
MW740.75 g/mol
LogP11.90
Rot. Bonds8

About 2,6-ditert-butyl-4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20759644) has the molecular formula C39H38F6N4O4 and a molecular weight of 740.75 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID20759644
Molecular FormulaC39H38F6N4O4
Molecular Weight740.75 g/mol
Exact Mass740.28
IUPAC Name2,6-ditert-butyl-4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(C(C)(C)c3ccc(/N=N/C=C4C=C(OC(F)(F)F)C(=O)C(OC(F)(F)F)=C4)cc3)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C39H38F6N4O4/c1-35(2,3)29-17-23(18-30(33(29)50)36(4,5)6)21-46-48-27-13-9-25(10-14-27)37(7,8)26-11-15-28(16-12-26)49-47-22-24-19-31(52-38(40,41)42)34(51)32(20-24)53-39(43,44)45/h9-22H,1-8H3/b48-46+,49-47+
InChIKeyPJOMXULJQPNEJE-ROHDNENLSA-N
XLogP11.90
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.75
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]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-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 20759644) is 2,6-ditert-butyl-4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2ccc(C(C)(C)c3ccc(/N=N/C=C4C=C(OC(F)(F)F)C(=O)C(OC(F)(F)F)=C4)cc3)cc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is PJOMXULJQPNEJE-ROHDNENLSA-N. The full InChI is InChI=1S/C39H38F6N4O4/c1-35(2,3)29-17-23(18-30(33(29)50)36(4,5)6)21-46-48-27-13-9-25(10-14-27)37(7,8)26-11-15-28(16-12-26)49-47-22-24-19-31(52-38(40,41)42)34(51)32(20-24)53-39(43,44)45/h9-22H,1-8H3/b48-46+,49-47+.
What are the key properties of 2,6-ditert-butyl-4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 740.75 g/mol, XLogP of 11.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethoxy)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20759644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).