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

C44H44Cl4F6N4O2 — CID 58013464

IUPAC2,6-ditert-butyl-4-[[[2,6-dichloro-4-[3,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2c(Cl)cc(-c3cc(Cl)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(Cl)c3C(F)(F)F)c(C(F)(F)F)c2Cl)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C44H44Cl4F6N4O2/c1-39(2,3)25-13-21(14-26(37(25)59)40(4,5)6)19-55-57-35-29(45)17-23(31(33(35)47)43(49,50)51)24-18-30(46)36(34(48)32(24)44(52,53)54)58-56-20-22-15-27(41(7,8)9)38(60)28(16-22)42(10,11)12/h13-20H,1-12H3/b57-55+,58-56+
InChIKeyKNOIUZPULOGIMK-NCCSDIRBSA-N
MW916.66 g/mol
LogP17.00
Rot. Bonds5

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

2,6-ditert-butyl-4-[[[2,6-dichloro-4-[3,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58013464) has the molecular formula C44H44Cl4F6N4O2 and a molecular weight of 916.66 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[2,6-dichloro-4-[3,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[2,6-dichloro-4-[3,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58013464
Molecular FormulaC44H44Cl4F6N4O2
Molecular Weight916.66 g/mol
Exact Mass914.21
IUPAC Name2,6-ditert-butyl-4-[[[2,6-dichloro-4-[3,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2c(Cl)cc(-c3cc(Cl)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(Cl)c3C(F)(F)F)c(C(F)(F)F)c2Cl)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C44H44Cl4F6N4O2/c1-39(2,3)25-13-21(14-26(37(25)59)40(4,5)6)19-55-57-35-29(45)17-23(31(33(35)47)43(49,50)51)24-18-30(46)36(34(48)32(24)44(52,53)54)58-56-20-22-15-27(41(7,8)9)38(60)28(16-22)42(10,11)12/h13-20H,1-12H3/b57-55+,58-56+
InChIKeyKNOIUZPULOGIMK-NCCSDIRBSA-N
XLogP17.00
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.66
LogP ≤ 517.00
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-[[[2,6-dichloro-4-[3,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(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-[[[2,6-dichloro-4-[3,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[[2,6-dichloro-4-[3,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58013464) is 2,6-ditert-butyl-4-[[[2,6-dichloro-4-[3,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[2,6-dichloro-4-[3,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[[2,6-dichloro-4-[3,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2c(Cl)cc(-c3cc(Cl)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(Cl)c3C(F)(F)F)c(C(F)(F)F)c2Cl)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[[2,6-dichloro-4-[3,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is KNOIUZPULOGIMK-NCCSDIRBSA-N. The full InChI is InChI=1S/C44H44Cl4F6N4O2/c1-39(2,3)25-13-21(14-26(37(25)59)40(4,5)6)19-55-57-35-29(45)17-23(31(33(35)47)43(49,50)51)24-18-30(46)36(34(48)32(24)44(52,53)54)58-56-20-22-15-27(41(7,8)9)38(60)28(16-22)42(10,11)12/h13-20H,1-12H3/b57-55+,58-56+.
What are the key properties of 2,6-ditert-butyl-4-[[[2,6-dichloro-4-[3,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[[2,6-dichloro-4-[3,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 916.66 g/mol, XLogP of 17.00, 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-[[[2,6-dichloro-4-[3,5-dichloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).