(4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane

C22H21BrO2Si — CID 87245476

IUPAC(4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane
SMILESCC1=C([Si](C)(C)C2=Cc3ccccc3C2)C2=CC3OCOC3=C(Br)C2=C1
InChIInChI=1S/C22H21BrO2Si/c1-13-8-17-18(11-19-21(20(17)23)25-12-24-19)22(13)26(2,3)16-9-14-6-4-5-7-15(14)10-16/h4-9,11,19H,10,12H2,1-3H3
InChIKeyMWLRJZKOZLHOLS-UHFFFAOYSA-N
MW425.40 g/mol
LogP5.59
Rot. Bonds2

About (4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane

(4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane (PubChem CID 87245476) has the molecular formula C22H21BrO2Si and a molecular weight of 425.40 g/mol. Its IUPAC name is (4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane.

Molecular Properties

Compound Name(4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane
PubChem CID87245476
Molecular FormulaC22H21BrO2Si
Molecular Weight425.40 g/mol
Exact Mass424.05
IUPAC Name(4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane
SMILESCC1=C([Si](C)(C)C2=Cc3ccccc3C2)C2=CC3OCOC3=C(Br)C2=C1
InChIInChI=1S/C22H21BrO2Si/c1-13-8-17-18(11-19-21(20(17)23)25-12-24-19)22(13)26(2,3)16-9-14-6-4-5-7-15(14)10-16/h4-9,11,19H,10,12H2,1-3H3
InChIKeyMWLRJZKOZLHOLS-UHFFFAOYSA-N
XLogP5.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.40
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane?
The IUPAC name of (4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane (CID 87245476) is (4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane.
What is the SMILES notation for (4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane?
The canonical SMILES for (4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane is CC1=C([Si](C)(C)C2=Cc3ccccc3C2)C2=CC3OCOC3=C(Br)C2=C1.
What is the InChIKey of (4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane?
The InChIKey is MWLRJZKOZLHOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO2Si/c1-13-8-17-18(11-19-21(20(17)23)25-12-24-19)22(13)26(2,3)16-9-14-6-4-5-7-15(14)10-16/h4-9,11,19H,10,12H2,1-3H3.
What are the key properties of (4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane?
(4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane has a molecular weight of 425.40 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-6-methyl-8aH-cyclopenta[f][1,3]benzodioxol-7-yl)-(1H-inden-2-yl)-dimethylsilane is sourced from PubChem (CID 87245476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).