tert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium

C20H26I+ — CID 166131634

IUPACtert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium
SMILESC=C(CCc1ccc([I+]C(C)(C)C)cc1)C1=CC=CCC1
InChIInChI=1S/C20H26I/c1-16(18-8-6-5-7-9-18)10-11-17-12-14-19(15-13-17)21-20(2,3)4/h5-6,8,12-15H,1,7,9-11H2,2-4H3/q+1
InChIKeyJSYUBRUXHUBDPX-UHFFFAOYSA-N
MW393.33 g/mol
LogP2.51
Rot. Bonds5

About tert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium

tert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium (PubChem CID 166131634) has the molecular formula C20H26I+ and a molecular weight of 393.33 g/mol. Its IUPAC name is tert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium.

Molecular Properties

Compound Nametert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium
PubChem CID166131634
Molecular FormulaC20H26I+
Molecular Weight393.33 g/mol
Exact Mass393.11
IUPAC Nametert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium
SMILESC=C(CCc1ccc([I+]C(C)(C)C)cc1)C1=CC=CCC1
InChIInChI=1S/C20H26I/c1-16(18-8-6-5-7-9-18)10-11-17-12-14-19(15-13-17)21-20(2,3)4/h5-6,8,12-15H,1,7,9-11H2,2-4H3/q+1
InChIKeyJSYUBRUXHUBDPX-UHFFFAOYSA-N
XLogP2.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium?
The IUPAC name of tert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium (CID 166131634) is tert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium.
What is the SMILES notation for tert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium?
The canonical SMILES for tert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium is C=C(CCc1ccc([I+]C(C)(C)C)cc1)C1=CC=CCC1.
What is the InChIKey of tert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium?
The InChIKey is JSYUBRUXHUBDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26I/c1-16(18-8-6-5-7-9-18)10-11-17-12-14-19(15-13-17)21-20(2,3)4/h5-6,8,12-15H,1,7,9-11H2,2-4H3/q+1.
What are the key properties of tert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium?
tert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium has a molecular weight of 393.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)phenyl]iodanium is sourced from PubChem (CID 166131634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).