4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid

C24H32N2O2Si — CID 142608803

IUPAC4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid
SMILESCC(C=C1c2ccc(N(C)C)cc2[Si](C)(C)c2cc(N(C)C)ccc21)CC(=O)O
InChIInChI=1S/C24H32N2O2Si/c1-16(13-24(27)28)12-21-19-10-8-17(25(2)3)14-22(19)29(6,7)23-15-18(26(4)5)9-11-20(21)23/h8-12,14-16H,13H2,1-7H3,(H,27,28)
InChIKeyASIVLJNZNJECQS-UHFFFAOYSA-N
MW408.62 g/mol
LogP3.50
Rot. Bonds5

About 4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid

4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid (PubChem CID 142608803) has the molecular formula C24H32N2O2Si and a molecular weight of 408.62 g/mol. Its IUPAC name is 4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid
PubChem CID142608803
Molecular FormulaC24H32N2O2Si
Molecular Weight408.62 g/mol
Exact Mass408.22
IUPAC Name4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid
SMILESCC(C=C1c2ccc(N(C)C)cc2[Si](C)(C)c2cc(N(C)C)ccc21)CC(=O)O
InChIInChI=1S/C24H32N2O2Si/c1-16(13-24(27)28)12-21-19-10-8-17(25(2)3)14-22(19)29(6,7)23-15-18(26(4)5)9-11-20(21)23/h8-12,14-16H,13H2,1-7H3,(H,27,28)
InChIKeyASIVLJNZNJECQS-UHFFFAOYSA-N
XLogP3.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.62
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid?
The IUPAC name of 4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid (CID 142608803) is 4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid.
What is the SMILES notation for 4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid?
The canonical SMILES for 4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid is CC(C=C1c2ccc(N(C)C)cc2[Si](C)(C)c2cc(N(C)C)ccc21)CC(=O)O.
What is the InChIKey of 4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid?
The InChIKey is ASIVLJNZNJECQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2Si/c1-16(13-24(27)28)12-21-19-10-8-17(25(2)3)14-22(19)29(6,7)23-15-18(26(4)5)9-11-20(21)23/h8-12,14-16H,13H2,1-7H3,(H,27,28).
What are the key properties of 4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid?
4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid has a molecular weight of 408.62 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]-3-methylbutanoic acid is sourced from PubChem (CID 142608803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).