(4-bromo-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane

C25H25BrSSi — CID 67039725

IUPAC(4-bromo-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane
SMILESCC1=C([Si](C)(C)C2=Cc3ccccc3C2)c2cc3sc(C)c(C)c3c(Br)c2C1
InChIInChI=1S/C25H25BrSSi/c1-14-10-20-21(13-22-23(24(20)26)15(2)16(3)27-22)25(14)28(4,5)19-11-17-8-6-7-9-18(17)12-19/h6-9,11,13H,10,12H2,1-5H3
InChIKeySJUGUUXZYWTVEM-UHFFFAOYSA-N
MW465.53 g/mol
LogP8.04
Rot. Bonds2

About (4-bromo-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane

(4-bromo-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane (PubChem CID 67039725) has the molecular formula C25H25BrSSi and a molecular weight of 465.53 g/mol. Its IUPAC name is (4-bromo-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane.

Molecular Properties

Compound Name(4-bromo-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane
PubChem CID67039725
Molecular FormulaC25H25BrSSi
Molecular Weight465.53 g/mol
Exact Mass464.06
IUPAC Name(4-bromo-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane
SMILESCC1=C([Si](C)(C)C2=Cc3ccccc3C2)c2cc3sc(C)c(C)c3c(Br)c2C1
InChIInChI=1S/C25H25BrSSi/c1-14-10-20-21(13-22-23(24(20)26)15(2)16(3)27-22)25(14)28(4,5)19-11-17-8-6-7-9-18(17)12-19/h6-9,11,13H,10,12H2,1-5H3
InChIKeySJUGUUXZYWTVEM-UHFFFAOYSA-N
XLogP8.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane?
The IUPAC name of (4-bromo-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane (CID 67039725) is (4-bromo-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane.
What is the SMILES notation for (4-bromo-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane?
The canonical SMILES for (4-bromo-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane is CC1=C([Si](C)(C)C2=Cc3ccccc3C2)c2cc3sc(C)c(C)c3c(Br)c2C1.
What is the InChIKey of (4-bromo-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane?
The InChIKey is SJUGUUXZYWTVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrSSi/c1-14-10-20-21(13-22-23(24(20)26)15(2)16(3)27-22)25(14)28(4,5)19-11-17-8-6-7-9-18(17)12-19/h6-9,11,13H,10,12H2,1-5H3.
What are the key properties of (4-bromo-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane?
(4-bromo-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane has a molecular weight of 465.53 g/mol, XLogP of 8.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,3,6-trimethyl-5H-cyclopenta[f][1]benzothiol-7-yl)-(1H-inden-2-yl)-dimethylsilane is sourced from PubChem (CID 67039725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).