2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol

C25H27BrO — CID 90669669

IUPAC2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol
SMILESOC(CC1CC2CCC(CC2)C1)c1cc2ccccc2c2cc(Br)ccc12
InChIInChI=1S/C25H27BrO/c26-20-9-10-22-23(15-20)21-4-2-1-3-19(21)14-24(22)25(27)13-18-11-16-5-6-17(12-18)8-7-16/h1-4,9-10,14-18,25,27H,5-8,11-13H2
InChIKeyXARLJFSVTZFUHL-UHFFFAOYSA-N
MW423.39 g/mol
LogP7.40
Rot. Bonds3

About 2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol

2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol (PubChem CID 90669669) has the molecular formula C25H27BrO and a molecular weight of 423.39 g/mol. Its IUPAC name is 2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol.

Molecular Properties

Compound Name2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol
PubChem CID90669669
Molecular FormulaC25H27BrO
Molecular Weight423.39 g/mol
Exact Mass422.12
IUPAC Name2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol
SMILESOC(CC1CC2CCC(CC2)C1)c1cc2ccccc2c2cc(Br)ccc12
InChIInChI=1S/C25H27BrO/c26-20-9-10-22-23(15-20)21-4-2-1-3-19(21)14-24(22)25(27)13-18-11-16-5-6-17(12-18)8-7-16/h1-4,9-10,14-18,25,27H,5-8,11-13H2
InChIKeyXARLJFSVTZFUHL-UHFFFAOYSA-N
XLogP7.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol?
The IUPAC name of 2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol (CID 90669669) is 2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol.
What is the SMILES notation for 2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol?
The canonical SMILES for 2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol is OC(CC1CC2CCC(CC2)C1)c1cc2ccccc2c2cc(Br)ccc12.
What is the InChIKey of 2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol?
The InChIKey is XARLJFSVTZFUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrO/c26-20-9-10-22-23(15-20)21-4-2-1-3-19(21)14-24(22)25(27)13-18-11-16-5-6-17(12-18)8-7-16/h1-4,9-10,14-18,25,27H,5-8,11-13H2.
What are the key properties of 2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol?
2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol has a molecular weight of 423.39 g/mol, XLogP of 7.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bicyclo[3.2.2]nonanyl)-1-(6-bromophenanthren-9-yl)ethanol is sourced from PubChem (CID 90669669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).