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

C42H42F8N4O2 — CID 58013367

IUPAC2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2c(F)c(F)c(-c3c(F)c(F)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(F)c3F)c(F)c2F)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C42H42F8N4O2/c1-39(2,3)21-13-19(14-22(37(21)55)40(4,5)6)17-51-53-35-31(47)27(43)25(28(44)32(35)48)26-29(45)33(49)36(34(50)30(26)46)54-52-18-20-15-23(41(7,8)9)38(56)24(16-20)42(10,11)12/h13-18H,1-12H3/b53-51+,54-52+
InChIKeyAHJIVZLQYLXVDS-NQOGYPPHSA-N
MW786.81 g/mol
LogP13.46
Rot. Bonds5

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

2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58013367) has the molecular formula C42H42F8N4O2 and a molecular weight of 786.81 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58013367
Molecular FormulaC42H42F8N4O2
Molecular Weight786.81 g/mol
Exact Mass786.32
IUPAC Name2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2c(F)c(F)c(-c3c(F)c(F)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(F)c3F)c(F)c2F)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C42H42F8N4O2/c1-39(2,3)21-13-19(14-22(37(21)55)40(4,5)6)17-51-53-35-31(47)27(43)25(28(44)32(35)48)26-29(45)33(49)36(34(50)30(26)46)54-52-18-20-15-23(41(7,8)9)38(56)24(16-20)42(10,11)12/h13-18H,1-12H3/b53-51+,54-52+
InChIKeyAHJIVZLQYLXVDS-NQOGYPPHSA-N
XLogP13.46
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.81
LogP ≤ 513.46
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]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-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58013367) is 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2c(F)c(F)c(-c3c(F)c(F)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(F)c3F)c(F)c2F)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is AHJIVZLQYLXVDS-NQOGYPPHSA-N. The full InChI is InChI=1S/C42H42F8N4O2/c1-39(2,3)21-13-19(14-22(37(21)55)40(4,5)6)17-51-53-35-31(47)27(43)25(28(44)32(35)48)26-29(45)33(49)36(34(50)30(26)46)54-52-18-20-15-23(41(7,8)9)38(56)24(16-20)42(10,11)12/h13-18H,1-12H3/b53-51+,54-52+.
What are the key properties of 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 786.81 g/mol, XLogP of 13.46, 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-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).