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

C43H52N4O2 — CID 13007855

IUPAC2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(Cc3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C43H52N4O2/c1-40(2,3)34-22-30(23-35(38(34)48)41(4,5)6)26-44-46-32-17-13-28(14-18-32)21-29-15-19-33(20-16-29)47-45-27-31-24-36(42(7,8)9)39(49)37(25-31)43(10,11)12/h13-20,22-27H,21H2,1-12H3/b46-44+,47-45+
InChIKeyRPRJRTDYQAQLRF-NFAUJPPVSA-N
MW656.92 g/mol
LogP12.27
Rot. Bonds6

About 2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]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]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 13007855) has the molecular formula C43H52N4O2 and a molecular weight of 656.92 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]phenyl]methyl]phenyl]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]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID13007855
Molecular FormulaC43H52N4O2
Molecular Weight656.92 g/mol
Exact Mass656.41
IUPAC Name2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(Cc3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C43H52N4O2/c1-40(2,3)34-22-30(23-35(38(34)48)41(4,5)6)26-44-46-32-17-13-28(14-18-32)21-29-15-19-33(20-16-29)47-45-27-31-24-36(42(7,8)9)39(49)37(25-31)43(10,11)12/h13-20,22-27H,21H2,1-12H3/b46-44+,47-45+
InChIKeyRPRJRTDYQAQLRF-NFAUJPPVSA-N
XLogP12.27
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.92
LogP ≤ 512.27
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]phenyl]methyl]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-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]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]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 13007855) is 2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]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]phenyl]methyl]phenyl]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]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2ccc(Cc3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3)cc2)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]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is RPRJRTDYQAQLRF-NFAUJPPVSA-N. The full InChI is InChI=1S/C43H52N4O2/c1-40(2,3)34-22-30(23-35(38(34)48)41(4,5)6)26-44-46-32-17-13-28(14-18-32)21-29-15-19-33(20-16-29)47-45-27-31-24-36(42(7,8)9)39(49)37(25-31)43(10,11)12/h13-20,22-27H,21H2,1-12H3/b46-44+,47-45+.
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]phenyl]methyl]phenyl]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]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 656.92 g/mol, XLogP of 12.27, 6 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]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 13007855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).