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

C33H45NO2 — CID 59944883

IUPAC2,6-dicyclohexyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=NC=C2C=C(C3CCCCC3)C(=O)C(C3CCCCC3)=C2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C33H45NO2/c1-32(2,3)28-19-25(20-29(31(28)36)33(4,5)6)34-21-22-17-26(23-13-9-7-10-14-23)30(35)27(18-22)24-15-11-8-12-16-24/h17-21,23-24H,7-16H2,1-6H3
InChIKeyYBXUVLJLZJFYKX-UHFFFAOYSA-N
MW487.73 g/mol
LogP8.44
Rot. Bonds3

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

2,6-dicyclohexyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 59944883) has the molecular formula C33H45NO2 and a molecular weight of 487.73 g/mol. Its IUPAC name is 2,6-dicyclohexyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-dicyclohexyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID59944883
Molecular FormulaC33H45NO2
Molecular Weight487.73 g/mol
Exact Mass487.35
IUPAC Name2,6-dicyclohexyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=NC=C2C=C(C3CCCCC3)C(=O)C(C3CCCCC3)=C2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C33H45NO2/c1-32(2,3)28-19-25(20-29(31(28)36)33(4,5)6)34-21-22-17-26(23-13-9-7-10-14-23)30(35)27(18-22)24-15-11-8-12-16-24/h17-21,23-24H,7-16H2,1-6H3
InChIKeyYBXUVLJLZJFYKX-UHFFFAOYSA-N
XLogP8.44
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dicyclohexyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

2-Tert-butyl-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]-6-methylcyclohexa-2,5-dien-1-one
CID 59944929
2,6-Dicyclohexyl-4-[[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 59944956
2,6-Ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 59944993
2-(4,4-Dimethyl-6-methylidenequinolin-3-yl)cyclohex-2-en-1-one
CID 68981520
2,6-Di(butan-2-yl)-4-[[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one
CID 140420416

Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclohexyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-dicyclohexyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one (CID 59944883) is 2,6-dicyclohexyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-dicyclohexyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-dicyclohexyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=NC=C2C=C(C3CCCCC3)C(=O)C(C3CCCCC3)=C2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-dicyclohexyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is YBXUVLJLZJFYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO2/c1-32(2,3)28-19-25(20-29(31(28)36)33(4,5)6)34-21-22-17-26(23-13-9-7-10-14-23)30(35)27(18-22)24-15-11-8-12-16-24/h17-21,23-24H,7-16H2,1-6H3.
What are the key properties of 2,6-dicyclohexyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?
2,6-dicyclohexyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 487.73 g/mol, XLogP of 8.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclohexyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59944883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).