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

C37H49NO2 — CID 59944956

IUPAC2,6-dicyclohexyl-4-[[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C(C2CCCCC2)=CC(=CN=C2C=C(C3CCCCC3)C(=O)C(C3CCCCC3)=C2)C=C1C1CCCCC1
InChIInChI=1S/C37H49NO2/c39-36-32(27-13-5-1-6-14-27)21-26(22-33(36)28-15-7-2-8-16-28)25-38-31-23-34(29-17-9-3-10-18-29)37(40)35(24-31)30-19-11-4-12-20-30/h21-25,27-30H,1-20H2
InChIKeyIBFPBWJSEBNZAL-UHFFFAOYSA-N
MW539.80 g/mol
LogP9.50
Rot. Bonds5

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

2,6-dicyclohexyl-4-[[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 59944956) has the molecular formula C37H49NO2 and a molecular weight of 539.80 g/mol. Its IUPAC name is 2,6-dicyclohexyl-4-[[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-dicyclohexyl-4-[[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID59944956
Molecular FormulaC37H49NO2
Molecular Weight539.80 g/mol
Exact Mass539.38
IUPAC Name2,6-dicyclohexyl-4-[[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C(C2CCCCC2)=CC(=CN=C2C=C(C3CCCCC3)C(=O)C(C3CCCCC3)=C2)C=C1C1CCCCC1
InChIInChI=1S/C37H49NO2/c39-36-32(27-13-5-1-6-14-27)21-26(22-33(36)28-15-7-2-8-16-28)25-38-31-23-34(29-17-9-3-10-18-29)37(40)35(24-31)30-19-11-4-12-20-30/h21-25,27-30H,1-20H2
InChIKeyIBFPBWJSEBNZAL-UHFFFAOYSA-N
XLogP9.50
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.80
LogP ≤ 59.50
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-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

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
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-dicyclohexyl-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-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one (CID 59944956) is 2,6-dicyclohexyl-4-[[(3,5-dicyclohexyl-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-dicyclohexyl-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-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one is O=C1C(C2CCCCC2)=CC(=CN=C2C=C(C3CCCCC3)C(=O)C(C3CCCCC3)=C2)C=C1C1CCCCC1.
What is the InChIKey of 2,6-dicyclohexyl-4-[[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is IBFPBWJSEBNZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49NO2/c39-36-32(27-13-5-1-6-14-27)21-26(22-33(36)28-15-7-2-8-16-28)25-38-31-23-34(29-17-9-3-10-18-29)37(40)35(24-31)30-19-11-4-12-20-30/h21-25,27-30H,1-20H2.
What are the key properties of 2,6-dicyclohexyl-4-[[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?
2,6-dicyclohexyl-4-[[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 539.80 g/mol, XLogP of 9.50, 5 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-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59944956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).