4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one

C23H30OSi2 — CID 90137279

IUPAC4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one
SMILESC[Si](C)(C)C#Cc1ccc(C#C[Si](C)(C)C)c2c1CC1(CCCC1)C2=O
InChIInChI=1S/C23H30OSi2/c1-25(2,3)15-11-18-9-10-19(12-16-26(4,5)6)21-20(18)17-23(22(21)24)13-7-8-14-23/h9-10H,7-8,13-14,17H2,1-6H3
InChIKeyWXJJYIHEOSCRIO-UHFFFAOYSA-N
MW378.66 g/mol
LogP5.44
Rot. Bonds

About 4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one

4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one (PubChem CID 90137279) has the molecular formula C23H30OSi2 and a molecular weight of 378.66 g/mol. Its IUPAC name is 4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one.

Molecular Properties

Compound Name4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one
PubChem CID90137279
Molecular FormulaC23H30OSi2
Molecular Weight378.66 g/mol
Exact Mass378.18
IUPAC Name4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one
SMILESC[Si](C)(C)C#Cc1ccc(C#C[Si](C)(C)C)c2c1CC1(CCCC1)C2=O
InChIInChI=1S/C23H30OSi2/c1-25(2,3)15-11-18-9-10-19(12-16-26(4,5)6)21-20(18)17-23(22(21)24)13-7-8-14-23/h9-10H,7-8,13-14,17H2,1-6H3
InChIKeyWXJJYIHEOSCRIO-UHFFFAOYSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.66
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one?
The IUPAC name of 4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one (CID 90137279) is 4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one.
What is the SMILES notation for 4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one?
The canonical SMILES for 4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one is C[Si](C)(C)C#Cc1ccc(C#C[Si](C)(C)C)c2c1CC1(CCCC1)C2=O.
What is the InChIKey of 4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one?
The InChIKey is WXJJYIHEOSCRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30OSi2/c1-25(2,3)15-11-18-9-10-19(12-16-26(4,5)6)21-20(18)17-23(22(21)24)13-7-8-14-23/h9-10H,7-8,13-14,17H2,1-6H3.
What are the key properties of 4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one?
4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one has a molecular weight of 378.66 g/mol, XLogP of 5.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(2-trimethylsilylethynyl)spiro[3H-indene-2,1'-cyclopentane]-1-one is sourced from PubChem (CID 90137279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).