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

C30H42N2O2 — CID 102488199

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

2,4-ditert-butyl-6-[(E)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]ethenyl]iminocyclohexa-2,4-dien-1-one (PubChem CID 102488199) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(E)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]ethenyl]iminocyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[(E)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]ethenyl]iminocyclohexa-2,4-dien-1-one
• PubChem CID: 102488199
• Molecular Formula: C30H42N2O2
• Molecular Weight: 462.68 g/mol
• Exact Mass: 462.32
• IUPAC Name: 2,4-ditert-butyl-6-[(E)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]ethenyl]iminocyclohexa-2,4-dien-1-one
• SMILES: CC(C)(C)C1=C/C(=N\C=C\N=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1
• InChI: InChI=1S/C30H42N2O2/c1-27(2,3)19-15-21(29(7,8)9)25(33)23(17-19)31-13-14-32-24-18-20(28(4,5)6)16-22(26(24)34)30(10,11)12/h13-18H,1-12H3/b14-13+,31-23+,32-24+
• InChIKey: XSQPQYSCZUIHPR-LHFIRACCSA-N
• XLogP: 7.39
• TPSA: 58.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.68
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(E)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]ethenyl]iminocyclohexa-2,4-dien-1-one?

The IUPAC name of 2,4-ditert-butyl-6-[(E)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]ethenyl]iminocyclohexa-2,4-dien-1-one (CID 102488199) is 2,4-ditert-butyl-6-[(E)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]ethenyl]iminocyclohexa-2,4-dien-1-one.

What is the SMILES notation for 2,4-ditert-butyl-6-[(E)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]ethenyl]iminocyclohexa-2,4-dien-1-one?

The canonical SMILES for 2,4-ditert-butyl-6-[(E)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]ethenyl]iminocyclohexa-2,4-dien-1-one is CC(C)(C)C1=C/C(=N\C=C\N=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.

What is the InChIKey of 2,4-ditert-butyl-6-[(E)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]ethenyl]iminocyclohexa-2,4-dien-1-one?

The InChIKey is XSQPQYSCZUIHPR-LHFIRACCSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-27(2,3)19-15-21(29(7,8)9)25(33)23(17-19)31-13-14-32-24-18-20(28(4,5)6)16-22(26(24)34)30(10,11)12/h13-18H,1-12H3/b14-13+,31-23+,32-24+.

What are the key properties of 2,4-ditert-butyl-6-[(E)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]ethenyl]iminocyclohexa-2,4-dien-1-one?

2,4-ditert-butyl-6-[(E)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]ethenyl]iminocyclohexa-2,4-dien-1-one has a molecular weight of 462.68 g/mol, XLogP of 7.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[(E)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)amino]ethenyl]iminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 102488199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).