bromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane

C16H18BrI — CID 170693012

IUPACbromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane
SMILESCc1ccc(I(Br)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C16H18BrI/c1-12(2)14-6-10-16(11-7-14)18(17)15-8-4-13(3)5-9-15/h4-12H,1-3H3
InChIKeyCGLPVQICMUWRML-UHFFFAOYSA-N
MW417.13 g/mol
LogP5.97
Rot. Bonds3

About bromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane

bromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane (PubChem CID 170693012) has the molecular formula C16H18BrI and a molecular weight of 417.13 g/mol. Its IUPAC name is bromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane.

Molecular Properties

Compound Namebromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane
PubChem CID170693012
Molecular FormulaC16H18BrI
Molecular Weight417.13 g/mol
Exact Mass415.96
IUPAC Namebromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane
SMILESCc1ccc(I(Br)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C16H18BrI/c1-12(2)14-6-10-16(11-7-14)18(17)15-8-4-13(3)5-9-15/h4-12H,1-3H3
InChIKeyCGLPVQICMUWRML-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.13
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
1-methyl-4-propan-2-ylbenzene;ruthenium(3+);triiodide
CID 175881712
1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride
CID 11551268
1-methyl-4-propan-2-ylbenzene;ruthenium;dihydroiodide
CID 175953909
chloro-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane
CID 12995384
bis(dichloroosmium);bis(1-methyl-4-propan-2-ylbenzene)
CID 10952856
dichlororuthenium;1-methyl-4-propan-2-ylbenzene
CID 11141294
bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);dichloride
CID 11319478
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
CID 159265894
ethane;(4-propan-2-ylphenyl)oxidanium;1,4-xylene
CID 163240911
formic acid;1-methyl-4-propan-2-ylbenzene
CID 145124547
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654

Frequently Asked Questions

What is the IUPAC name of bromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane?
The IUPAC name of bromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane (CID 170693012) is bromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane.
What is the SMILES notation for bromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane?
The canonical SMILES for bromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane is Cc1ccc(I(Br)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of bromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane?
The InChIKey is CGLPVQICMUWRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrI/c1-12(2)14-6-10-16(11-7-14)18(17)15-8-4-13(3)5-9-15/h4-12H,1-3H3.
What are the key properties of bromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane?
bromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane has a molecular weight of 417.13 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-(4-methylphenyl)-(4-propan-2-ylphenyl)-λ3-iodane is sourced from PubChem (CID 170693012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).