2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene

C21H11Br — CID 15423027

IUPAC2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
SMILESBrCc1cc2ccc3ccc4ccc5ccc1c1c5c4c3c21
InChIInChI=1S/C21H11Br/c22-10-15-9-14-6-5-12-2-1-11-3-4-13-7-8-16(15)21-19(13)17(11)18(12)20(14)21/h1-9H,10H2
InChIKeyIFCSMENGRZOTGL-UHFFFAOYSA-N
MW343.22 g/mol
LogP6.66
Rot. Bonds1

About 2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene

2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene (PubChem CID 15423027) has the molecular formula C21H11Br and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene.

Molecular Properties

Compound Name2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
PubChem CID15423027
Molecular FormulaC21H11Br
Molecular Weight343.22 g/mol
Exact Mass342.00
IUPAC Name2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
SMILESBrCc1cc2ccc3ccc4ccc5ccc1c1c5c4c3c21
InChIInChI=1S/C21H11Br/c22-10-15-9-14-6-5-12-2-1-11-3-4-13-7-8-16(15)21-19(13)17(11)18(12)20(14)21/h1-9H,10H2
InChIKeyIFCSMENGRZOTGL-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.22
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene?
The IUPAC name of 2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene (CID 15423027) is 2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene.
What is the SMILES notation for 2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene?
The canonical SMILES for 2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene is BrCc1cc2ccc3ccc4ccc5ccc1c1c5c4c3c21.
What is the InChIKey of 2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene?
The InChIKey is IFCSMENGRZOTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Br/c22-10-15-9-14-6-5-12-2-1-11-3-4-13-7-8-16(15)21-19(13)17(11)18(12)20(14)21/h1-9H,10H2.
What are the key properties of 2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene?
2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene has a molecular weight of 343.22 g/mol, XLogP of 6.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene is sourced from PubChem (CID 15423027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).