2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone

C18H17BrO — CID 15657168

IUPAC2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone
SMILESO=C(CBr)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2
InChIKeyYHTZBTBMDMIXTF-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.15
Rot. Bonds2

About 2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone

2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone (PubChem CID 15657168) has the molecular formula C18H17BrO and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone
PubChem CID15657168
Molecular FormulaC18H17BrO
Molecular Weight329.24 g/mol
Exact Mass328.05
IUPAC Name2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone
SMILESO=C(CBr)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2
InChIKeyYHTZBTBMDMIXTF-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone?
The IUPAC name of 2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone (CID 15657168) is 2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone?
The canonical SMILES for 2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone is O=C(CBr)c1cc2ccc1CCc1ccc(cc1)CC2.
What is the InChIKey of 2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone?
The InChIKey is YHTZBTBMDMIXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2.
What are the key properties of 2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone?
2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone has a molecular weight of 329.24 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone is sourced from PubChem (CID 15657168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).