2,4,6-tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one

C24H31Cl2NO2 — CID 10388295

IUPAC2,4,6-tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(N=C2C=C(Cl)C(=O)C(Cl)=C2)(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C24H31Cl2NO2/c1-21(2,3)14-10-16(22(4,5)6)20(29)24(13-14,23(7,8)9)27-15-11-17(25)19(28)18(26)12-15/h10-13H,1-9H3
InChIKeyWSJIFTLFGVKFTF-UHFFFAOYSA-N
MW436.42 g/mol
LogP6.57
Rot. Bonds1

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

2,4,6-tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one (PubChem CID 10388295) has the molecular formula C24H31Cl2NO2 and a molecular weight of 436.42 g/mol. Its IUPAC name is 2,4,6-tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,4,6-tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one
PubChem CID10388295
Molecular FormulaC24H31Cl2NO2
Molecular Weight436.42 g/mol
Exact Mass435.17
IUPAC Name2,4,6-tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(N=C2C=C(Cl)C(=O)C(Cl)=C2)(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C24H31Cl2NO2/c1-21(2,3)14-10-16(22(4,5)6)20(29)24(13-14,23(7,8)9)27-15-11-17(25)19(28)18(26)12-15/h10-13H,1-9H3
InChIKeyWSJIFTLFGVKFTF-UHFFFAOYSA-N
XLogP6.57
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.42
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one?
The IUPAC name of 2,4,6-tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one (CID 10388295) is 2,4,6-tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,4,6-tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,4,6-tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one is CC(C)(C)C1=CC(N=C2C=C(Cl)C(=O)C(Cl)=C2)(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,4,6-tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one?
The InChIKey is WSJIFTLFGVKFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2NO2/c1-21(2,3)14-10-16(22(4,5)6)20(29)24(13-14,23(7,8)9)27-15-11-17(25)19(28)18(26)12-15/h10-13H,1-9H3.
What are the key properties of 2,4,6-tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one?
2,4,6-tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one has a molecular weight of 436.42 g/mol, XLogP of 6.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tritert-butyl-6-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10388295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).