8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene

C22H23Br — CID 174468878

IUPAC8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene
SMILESCC(C)CC1CCCc2c1ccc1c2ccc2cc(Br)ccc21
InChIInChI=1S/C22H23Br/c1-14(2)12-15-4-3-5-20-19(15)10-11-21-18-9-7-17(23)13-16(18)6-8-22(20)21/h6-11,13-15H,3-5,12H2,1-2H3
InChIKeyWEUWVKOOLWMXIW-UHFFFAOYSA-N
MW367.33 g/mol
LogP7.22
Rot. Bonds2

About 8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene

8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene (PubChem CID 174468878) has the molecular formula C22H23Br and a molecular weight of 367.33 g/mol. Its IUPAC name is 8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene
PubChem CID174468878
Molecular FormulaC22H23Br
Molecular Weight367.33 g/mol
Exact Mass366.10
IUPAC Name8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene
SMILESCC(C)CC1CCCc2c1ccc1c2ccc2cc(Br)ccc21
InChIInChI=1S/C22H23Br/c1-14(2)12-15-4-3-5-20-19(15)10-11-21-18-9-7-17(23)13-16(18)6-8-22(20)21/h6-11,13-15H,3-5,12H2,1-2H3
InChIKeyWEUWVKOOLWMXIW-UHFFFAOYSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.33
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene 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 8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene (CID 174468878) is 8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene is CC(C)CC1CCCc2c1ccc1c2ccc2cc(Br)ccc21.
What is the InChIKey of 8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene?
The InChIKey is WEUWVKOOLWMXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br/c1-14(2)12-15-4-3-5-20-19(15)10-11-21-18-9-7-17(23)13-16(18)6-8-22(20)21/h6-11,13-15H,3-5,12H2,1-2H3.
What are the key properties of 8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene?
8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene has a molecular weight of 367.33 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174468878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).