9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane

C17H24BI — CID 135071272

IUPAC9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane
SMILESIc1ccc(CCCB2C3CCCC2CCC3)cc1
InChIInChI=1S/C17H24BI/c19-17-11-9-14(10-12-17)4-3-13-18-15-5-1-6-16(18)8-2-7-15/h9-12,15-16H,1-8,13H2
InChIKeyGHUWBHHXANQCOS-UHFFFAOYSA-N
MW366.10 g/mol
LogP5.83
Rot. Bonds4

About 9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane

9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane (PubChem CID 135071272) has the molecular formula C17H24BI and a molecular weight of 366.10 g/mol. Its IUPAC name is 9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane
PubChem CID135071272
Molecular FormulaC17H24BI
Molecular Weight366.10 g/mol
Exact Mass366.10
IUPAC Name9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane
SMILESIc1ccc(CCCB2C3CCCC2CCC3)cc1
InChIInChI=1S/C17H24BI/c19-17-11-9-14(10-12-17)4-3-13-18-15-5-1-6-16(18)8-2-7-15/h9-12,15-16H,1-8,13H2
InChIKeyGHUWBHHXANQCOS-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.10
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(10-cyclohexyldecyl)-4-iodobenzene
CID 129287266
2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine
CID 101143829
2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran
CID 10810886
1-iodo-4-[4-[4-(4-iodophenyl)butoxy]butyl]benzene
CID 141318682
N-[4-(4-iodophenyl)butyl]cyclopropanamine
CID 65489763
1-iodo-4-[2-(4-methylphenyl)ethyl]benzene
CID 118487182
1-(cyclobutyloxymethyl)-4-iodobenzene
CID 65490740
1-iodo-4-octadecylbenzene
CID 141122271
N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]cyclopropanamine
CID 65489354
1-(3-cyclopentylpropyl)-4-methylbenzene
CID 149264652
9-pent-4-enyl-9-borabicyclo[3.3.1]nonane
CID 68718251
1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene
CID 65476338

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane (CID 135071272) is 9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane is Ic1ccc(CCCB2C3CCCC2CCC3)cc1.
What is the InChIKey of 9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane?
The InChIKey is GHUWBHHXANQCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BI/c19-17-11-9-14(10-12-17)4-3-13-18-15-5-1-6-16(18)8-2-7-15/h9-12,15-16H,1-8,13H2.
What are the key properties of 9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane?
9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane has a molecular weight of 366.10 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-iodophenyl)propyl]-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 135071272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).