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

C44H47ClF6N4O2 — CID 58013398

IUPAC2,6-ditert-butyl-4-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(-c3cc(C(F)(F)F)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3C(F)(F)F)cc2Cl)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C44H47ClF6N4O2/c1-39(2,3)30-15-24(16-31(37(30)56)40(4,5)6)22-52-54-35-14-13-26(19-34(35)45)27-20-29(44(49,50)51)36(21-28(27)43(46,47)48)55-53-23-25-17-32(41(7,8)9)38(57)33(18-25)42(10,11)12/h13-23H,1-12H3/b54-52+,55-53+
InChIKeyILSHUWCYLXITJG-UTTFBYFCSA-N
MW813.33 g/mol
LogP15.04
Rot. Bonds5

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

2,6-ditert-butyl-4-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58013398) has the molecular formula C44H47ClF6N4O2 and a molecular weight of 813.33 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58013398
Molecular FormulaC44H47ClF6N4O2
Molecular Weight813.33 g/mol
Exact Mass812.33
IUPAC Name2,6-ditert-butyl-4-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(-c3cc(C(F)(F)F)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3C(F)(F)F)cc2Cl)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C44H47ClF6N4O2/c1-39(2,3)30-15-24(16-31(37(30)56)40(4,5)6)22-52-54-35-14-13-26(19-34(35)45)27-20-29(44(49,50)51)36(21-28(27)43(46,47)48)55-53-23-25-17-32(41(7,8)9)38(57)33(18-25)42(10,11)12/h13-23H,1-12H3/b54-52+,55-53+
InChIKeyILSHUWCYLXITJG-UTTFBYFCSA-N
XLogP15.04
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.33
LogP ≤ 515.04
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-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(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-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58013398) is 2,6-ditert-butyl-4-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2ccc(-c3cc(C(F)(F)F)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3C(F)(F)F)cc2Cl)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is ILSHUWCYLXITJG-UTTFBYFCSA-N. The full InChI is InChI=1S/C44H47ClF6N4O2/c1-39(2,3)30-15-24(16-31(37(30)56)40(4,5)6)22-52-54-35-14-13-26(19-34(35)45)27-20-29(44(49,50)51)36(21-28(27)43(46,47)48)55-53-23-25-17-32(41(7,8)9)38(57)33(18-25)42(10,11)12/h13-23H,1-12H3/b54-52+,55-53+.
What are the key properties of 2,6-ditert-butyl-4-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 813.33 g/mol, XLogP of 15.04, 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-[[[2-chloro-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-bis(trifluoromethyl)phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).