2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one

C20H24INO — CID 12975804

IUPAC2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2ccc(I)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H24INO/c1-19(2,3)16-11-15(12-17(18(16)23)20(4,5)6)22-14-9-7-13(21)8-10-14/h7-12H,1-6H3
InChIKeyRFHKIZDQXBZSTE-UHFFFAOYSA-N
MW421.32 g/mol
LogP5.89
Rot. Bonds1

About 2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one (PubChem CID 12975804) has the molecular formula C20H24INO and a molecular weight of 421.32 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one
PubChem CID12975804
Molecular FormulaC20H24INO
Molecular Weight421.32 g/mol
Exact Mass421.09
IUPAC Name2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2ccc(I)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H24INO/c1-19(2,3)16-11-15(12-17(18(16)23)20(4,5)6)22-14-9-7-13(21)8-10-14/h7-12H,1-6H3
InChIKeyRFHKIZDQXBZSTE-UHFFFAOYSA-N
XLogP5.89
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one (CID 12975804) is 2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=Nc2ccc(I)cc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one?
The InChIKey is RFHKIZDQXBZSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24INO/c1-19(2,3)16-11-15(12-17(18(16)23)20(4,5)6)22-14-9-7-13(21)8-10-14/h7-12H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one has a molecular weight of 421.32 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(4-iodophenyl)iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12975804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).