5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid

C29H34N2O2SSi — CID 90424916

IUPAC5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1C1c2ccc(N3CCCC3)cc2[Si](C)(C)c2cc(N3CCCC3)ccc21
InChIInChI=1S/C29H34N2O2SSi/c1-19-16-24(29(32)33)34-28(19)27-22-10-8-20(30-12-4-5-13-30)17-25(22)35(2,3)26-18-21(9-11-23(26)27)31-14-6-7-15-31/h8-11,16-18,27H,4-7,12-15H2,1-3H3,(H,32,33)
InChIKeyJXCDSXGKKBAZIL-UHFFFAOYSA-N
MW502.76 g/mol
LogP5.27
Rot. Bonds4

About 5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid

5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid (PubChem CID 90424916) has the molecular formula C29H34N2O2SSi and a molecular weight of 502.76 g/mol. Its IUPAC name is 5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid
PubChem CID90424916
Molecular FormulaC29H34N2O2SSi
Molecular Weight502.76 g/mol
Exact Mass502.21
IUPAC Name5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1C1c2ccc(N3CCCC3)cc2[Si](C)(C)c2cc(N3CCCC3)ccc21
InChIInChI=1S/C29H34N2O2SSi/c1-19-16-24(29(32)33)34-28(19)27-22-10-8-20(30-12-4-5-13-30)17-25(22)35(2,3)26-18-21(9-11-23(26)27)31-14-6-7-15-31/h8-11,16-18,27H,4-7,12-15H2,1-3H3,(H,32,33)
InChIKeyJXCDSXGKKBAZIL-UHFFFAOYSA-N
XLogP5.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.76
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid (CID 90424916) is 5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid is Cc1cc(C(=O)O)sc1C1c2ccc(N3CCCC3)cc2[Si](C)(C)c2cc(N3CCCC3)ccc21.
What is the InChIKey of 5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is JXCDSXGKKBAZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2SSi/c1-19-16-24(29(32)33)34-28(19)27-22-10-8-20(30-12-4-5-13-30)17-25(22)35(2,3)26-18-21(9-11-23(26)27)31-14-6-7-15-31/h8-11,16-18,27H,4-7,12-15H2,1-3H3,(H,32,33).
What are the key properties of 5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid?
5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 502.76 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-dimethyl-3,7-dipyrrolidin-1-yl-10H-benzo[b][1]benzosilin-10-yl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 90424916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).