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

C42H46F4N4O2 — CID 58013408

IUPAC2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-difluorophenyl]-2,5-difluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2cc(F)c(-c3cc(F)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3F)cc2F)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C42H46F4N4O2/c1-39(2,3)27-13-23(14-28(37(27)51)40(4,5)6)21-47-49-35-19-31(43)25(17-33(35)45)26-18-34(46)36(20-32(26)44)50-48-22-24-15-29(41(7,8)9)38(52)30(16-24)42(10,11)12/h13-22H,1-12H3/b49-47+,50-48+
InChIKeyVDYOZMQRZYHGTB-RYZURTRPSA-N
MW714.85 g/mol
LogP12.90
Rot. Bonds5

About 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-difluorophenyl]-2,5-difluorophenyl]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]-2,5-difluorophenyl]-2,5-difluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58013408) has the molecular formula C42H46F4N4O2 and a molecular weight of 714.85 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]-2,5-difluorophenyl]-2,5-difluorophenyl]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]-2,5-difluorophenyl]-2,5-difluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58013408
Molecular FormulaC42H46F4N4O2
Molecular Weight714.85 g/mol
Exact Mass714.36
IUPAC Name2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-difluorophenyl]-2,5-difluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2cc(F)c(-c3cc(F)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3F)cc2F)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C42H46F4N4O2/c1-39(2,3)27-13-23(14-28(37(27)51)40(4,5)6)21-47-49-35-19-31(43)25(17-33(35)45)26-18-34(46)36(20-32(26)44)50-48-22-24-15-29(41(7,8)9)38(52)30(16-24)42(10,11)12/h13-22H,1-12H3/b49-47+,50-48+
InChIKeyVDYOZMQRZYHGTB-RYZURTRPSA-N
XLogP12.90
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.85
LogP ≤ 512.90
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-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-difluorophenyl]-2,5-difluorophenyl]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]-2,5-difluorophenyl]-2,5-difluorophenyl]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]-2,5-difluorophenyl]-2,5-difluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58013408) is 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,5-difluorophenyl]-2,5-difluorophenyl]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]-2,5-difluorophenyl]-2,5-difluorophenyl]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]-2,5-difluorophenyl]-2,5-difluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2cc(F)c(-c3cc(F)c(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3F)cc2F)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]-2,5-difluorophenyl]-2,5-difluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is VDYOZMQRZYHGTB-RYZURTRPSA-N. The full InChI is InChI=1S/C42H46F4N4O2/c1-39(2,3)27-13-23(14-28(37(27)51)40(4,5)6)21-47-49-35-19-31(43)25(17-33(35)45)26-18-34(46)36(20-32(26)44)50-48-22-24-15-29(41(7,8)9)38(52)30(16-24)42(10,11)12/h13-22H,1-12H3/b49-47+,50-48+.
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]-2,5-difluorophenyl]-2,5-difluorophenyl]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]-2,5-difluorophenyl]-2,5-difluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 714.85 g/mol, XLogP of 12.90, 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]-2,5-difluorophenyl]-2,5-difluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).