9-oxo-1,3-bis[2-tri(propan-2-yl)silylethynyl]fluorene-2-carboxylic acid

C36H48O3Si2 — CID 134961047

About 9-oxo-1,3-bis[2-tri(propan-2-yl)silylethynyl]fluorene-2-carboxylic acid

9-oxo-1,3-bis[2-tri(propan-2-yl)silylethynyl]fluorene-2-carboxylic acid (PubChem CID 134961047) has the molecular formula C36H48O3Si2 and a molecular weight of 584.95 g/mol. Its IUPAC name is 9-oxo-1,3-bis[2-tri(propan-2-yl)silylethynyl]fluorene-2-carboxylic acid.

Molecular Properties

• Compound Name: 9-oxo-1,3-bis[2-tri(propan-2-yl)silylethynyl]fluorene-2-carboxylic acid
• PubChem CID: 134961047
• Molecular Formula: C36H48O3Si2
• Molecular Weight: 584.95 g/mol
• Exact Mass: 584.31
• IUPAC Name: 9-oxo-1,3-bis[2-tri(propan-2-yl)silylethynyl]fluorene-2-carboxylic acid
• SMILES: CC(C)[Si](C#Cc1cc2c(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c1C(=O)O)C(=O)c1ccccc1-2)(C(C)C)C(C)C
• InChI: InChI=1S/C36H48O3Si2/c1-22(2)40(23(3)4,24(5)6)19-17-28-21-32-29-15-13-14-16-30(29)35(37)34(32)31(33(28)36(38)39)18-20-41(25(7)8,26(9)10)27(11)12/h13-16,21-27H,1-12H3,(H,38,39)
• InChIKey: VOAMDUNHDWSHJT-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.95
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-oxo-1,3-bis[2-tri(propan-2-yl)silylethynyl]fluorene-2-carboxylic acid?

The IUPAC name of 9-oxo-1,3-bis[2-tri(propan-2-yl)silylethynyl]fluorene-2-carboxylic acid (CID 134961047) is 9-oxo-1,3-bis[2-tri(propan-2-yl)silylethynyl]fluorene-2-carboxylic acid.

What is the SMILES notation for 9-oxo-1,3-bis[2-tri(propan-2-yl)silylethynyl]fluorene-2-carboxylic acid?

The canonical SMILES for 9-oxo-1,3-bis[2-tri(propan-2-yl)silylethynyl]fluorene-2-carboxylic acid is CC(C)[Si](C#Cc1cc2c(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c1C(=O)O)C(=O)c1ccccc1-2)(C(C)C)C(C)C.

What is the InChIKey of 9-oxo-1,3-bis[2-tri(propan-2-yl)silylethynyl]fluorene-2-carboxylic acid?

The InChIKey is VOAMDUNHDWSHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O3Si2/c1-22(2)40(23(3)4,24(5)6)19-17-28-21-32-29-15-13-14-16-30(29)35(37)34(32)31(33(28)36(38)39)18-20-41(25(7)8,26(9)10)27(11)12/h13-16,21-27H,1-12H3,(H,38,39).

What are the key properties of 9-oxo-1,3-bis[2-tri(propan-2-yl)silylethynyl]fluorene-2-carboxylic acid?

9-oxo-1,3-bis[2-tri(propan-2-yl)silylethynyl]fluorene-2-carboxylic acid has a molecular weight of 584.95 g/mol, XLogP of 9.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-oxo-1,3-bis[2-tri(propan-2-yl)silylethynyl]fluorene-2-carboxylic acid is sourced from PubChem (CID 134961047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).