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

C44H46Cl2F6N4O2 — CID 58013364

IUPAC2,6-ditert-butyl-4-[[[5-chloro-4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2cc(Cl)c(-c3cc(C(F)(F)F)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3Cl)cc2C(F)(F)F)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C44H46Cl2F6N4O2/c1-39(2,3)29-13-23(14-30(37(29)57)40(4,5)6)21-53-55-35-19-33(45)25(17-27(35)43(47,48)49)26-18-28(44(50,51)52)36(20-34(26)46)56-54-22-24-15-31(41(7,8)9)38(58)32(16-24)42(10,11)12/h13-22H,1-12H3/b55-53+,56-54+
InChIKeyPVWVBEVFPJMEAA-DSZBTAPASA-N
MW847.77 g/mol
LogP15.69
Rot. Bonds5

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

2,6-ditert-butyl-4-[[[5-chloro-4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58013364) has the molecular formula C44H46Cl2F6N4O2 and a molecular weight of 847.77 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[5-chloro-4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[5-chloro-4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58013364
Molecular FormulaC44H46Cl2F6N4O2
Molecular Weight847.77 g/mol
Exact Mass846.29
IUPAC Name2,6-ditert-butyl-4-[[[5-chloro-4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2cc(Cl)c(-c3cc(C(F)(F)F)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3Cl)cc2C(F)(F)F)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C44H46Cl2F6N4O2/c1-39(2,3)29-13-23(14-30(37(29)57)40(4,5)6)21-53-55-35-19-33(45)25(17-27(35)43(47,48)49)26-18-28(44(50,51)52)36(20-34(26)46)56-54-22-24-15-31(41(7,8)9)38(58)32(16-24)42(10,11)12/h13-22H,1-12H3/b55-53+,56-54+
InChIKeyPVWVBEVFPJMEAA-DSZBTAPASA-N
XLogP15.69
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.77
LogP ≤ 515.69
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-[[[5-chloro-4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(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-[[[5-chloro-4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[[5-chloro-4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58013364) is 2,6-ditert-butyl-4-[[[5-chloro-4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[5-chloro-4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[[5-chloro-4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2cc(Cl)c(-c3cc(C(F)(F)F)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3Cl)cc2C(F)(F)F)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[[5-chloro-4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is PVWVBEVFPJMEAA-DSZBTAPASA-N. The full InChI is InChI=1S/C44H46Cl2F6N4O2/c1-39(2,3)29-13-23(14-30(37(29)57)40(4,5)6)21-53-55-35-19-33(45)25(17-27(35)43(47,48)49)26-18-28(44(50,51)52)36(20-34(26)46)56-54-22-24-15-31(41(7,8)9)38(58)32(16-24)42(10,11)12/h13-22H,1-12H3/b55-53+,56-54+.
What are the key properties of 2,6-ditert-butyl-4-[[[5-chloro-4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[[5-chloro-4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 847.77 g/mol, XLogP of 15.69, 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-[[[5-chloro-4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).