2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one

C34H44N2O2 — CID 3738692

IUPAC2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2ccc(N=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C34H44N2O2/c1-31(2,3)25-17-23(18-26(29(25)37)32(4,5)6)35-21-13-15-22(16-14-21)36-24-19-27(33(7,8)9)30(38)28(20-24)34(10,11)12/h13-20H,1-12H3
InChIKeyZYSTUGBNANWPMM-UHFFFAOYSA-N
MW512.74 g/mol
LogP8.89
Rot. Bonds2

About 2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one (PubChem CID 3738692) has the molecular formula C34H44N2O2 and a molecular weight of 512.74 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one
PubChem CID3738692
Molecular FormulaC34H44N2O2
Molecular Weight512.74 g/mol
Exact Mass512.34
IUPAC Name2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2ccc(N=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C34H44N2O2/c1-31(2,3)25-17-23(18-26(29(25)37)32(4,5)6)35-21-13-15-22(16-14-21)36-24-19-27(33(7,8)9)30(38)28(20-24)34(10,11)12/h13-20H,1-12H3
InChIKeyZYSTUGBNANWPMM-UHFFFAOYSA-N
XLogP8.89
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-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-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one (CID 3738692) is 2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=Nc2ccc(N=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)cc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one?
The InChIKey is ZYSTUGBNANWPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O2/c1-31(2,3)25-17-23(18-26(29(25)37)32(4,5)6)35-21-13-15-22(16-14-21)36-24-19-27(33(7,8)9)30(38)28(20-24)34(10,11)12/h13-20H,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one has a molecular weight of 512.74 g/mol, XLogP of 8.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 3738692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).