4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one

C44H32F6N4O2 — CID 22899894

IUPAC4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one
SMILESCCC(C)(c1ccc(/N=N/C=C2C=C(c3ccccc3)C(=O)C(c3ccccc3)=C2)cc1)c1ccc(/N=N/C=C2C=C(C(F)(F)F)C(=O)C(C(F)(F)F)=C2)cc1
InChIInChI=1S/C44H32F6N4O2/c1-3-42(2,33-16-20-35(21-17-33)54-52-27-29-24-38(43(45,46)47)41(56)39(25-29)44(48,49)50)32-14-18-34(19-15-32)53-51-26-28-22-36(30-10-6-4-7-11-30)40(55)37(23-28)31-12-8-5-9-13-31/h4-27H,3H2,1-2H3/b53-51+,54-52+
InChIKeyPCWOMBFSXXWLES-NQOGYPPHSA-N
MW762.75 g/mol
LogP12.65
Rot. Bonds9

About 4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one

4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one (PubChem CID 22899894) has the molecular formula C44H32F6N4O2 and a molecular weight of 762.75 g/mol. Its IUPAC name is 4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one
PubChem CID22899894
Molecular FormulaC44H32F6N4O2
Molecular Weight762.75 g/mol
Exact Mass762.24
IUPAC Name4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one
SMILESCCC(C)(c1ccc(/N=N/C=C2C=C(c3ccccc3)C(=O)C(c3ccccc3)=C2)cc1)c1ccc(/N=N/C=C2C=C(C(F)(F)F)C(=O)C(C(F)(F)F)=C2)cc1
InChIInChI=1S/C44H32F6N4O2/c1-3-42(2,33-16-20-35(21-17-33)54-52-27-29-24-38(43(45,46)47)41(56)39(25-29)44(48,49)50)32-14-18-34(19-15-32)53-51-26-28-22-36(30-10-6-4-7-11-30)40(55)37(23-28)31-12-8-5-9-13-31/h4-27H,3H2,1-2H3/b53-51+,54-52+
InChIKeyPCWOMBFSXXWLES-NQOGYPPHSA-N
XLogP12.65
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.75
LogP ≤ 512.65
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 4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one (CID 22899894) is 4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one is CCC(C)(c1ccc(/N=N/C=C2C=C(c3ccccc3)C(=O)C(c3ccccc3)=C2)cc1)c1ccc(/N=N/C=C2C=C(C(F)(F)F)C(=O)C(C(F)(F)F)=C2)cc1.
What is the InChIKey of 4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one?
The InChIKey is PCWOMBFSXXWLES-NQOGYPPHSA-N. The full InChI is InChI=1S/C44H32F6N4O2/c1-3-42(2,33-16-20-35(21-17-33)54-52-27-29-24-38(43(45,46)47)41(56)39(25-29)44(48,49)50)32-14-18-34(19-15-32)53-51-26-28-22-36(30-10-6-4-7-11-30)40(55)37(23-28)31-12-8-5-9-13-31/h4-27H,3H2,1-2H3/b53-51+,54-52+.
What are the key properties of 4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one?
4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one has a molecular weight of 762.75 g/mol, XLogP of 12.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[2-[4-[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]methyldiazenyl]phenyl]butan-2-yl]phenyl]diazenyl]methylidene]-2,6-diphenylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 22899894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).