4-[bis[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C43H60N2O3 — CID 14416041

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

4-[bis[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 14416041) has the molecular formula C43H60N2O3 and a molecular weight of 652.96 g/mol. Its IUPAC name is 4-[bis[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 4-[bis[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
• PubChem CID: 14416041
• Molecular Formula: C43H60N2O3
• Molecular Weight: 652.96 g/mol
• Exact Mass: 652.46
• IUPAC Name: 4-[bis[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
• SMILES: CC(C)(C)C1=CC(=NC(N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O
• InChI: InChI=1S/C43H60N2O3/c1-38(2,3)28-19-25(20-29(34(28)46)39(4,5)6)37(44-26-21-30(40(7,8)9)35(47)31(22-26)41(10,11)12)45-27-23-32(42(13,14)15)36(48)33(24-27)43(16,17)18/h19-24H,1-18H3
• InChIKey: RPNSKZPZQLVBJO-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 75.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.96
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

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

The IUPAC name of 4-[bis[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 14416041) is 4-[bis[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

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

The canonical SMILES for 4-[bis[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=NC(N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O.

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

The InChIKey is RPNSKZPZQLVBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60N2O3/c1-38(2,3)28-19-25(20-29(34(28)46)39(4,5)6)37(44-26-21-30(40(7,8)9)35(47)31(22-26)41(10,11)12)45-27-23-32(42(13,14)15)36(48)33(24-27)43(16,17)18/h19-24H,1-18H3.

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

4-[bis[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 652.96 g/mol, XLogP of 10.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14416041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).