5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid

C36H31N2O2SSi+ — CID 86270113

IUPAC5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid
SMILESC[Si]1(C)C2=C/C(=[N+]3/CCc4ccccc43)C=CC2=C(c2ccc(C(=O)O)s2)c2ccc(N3CCc4ccccc43)cc21
InChIInChI=1S/C36H30N2O2SSi/c1-42(2)33-21-25(37-19-17-23-7-3-5-9-29(23)37)11-13-27(33)35(31-15-16-32(41-31)36(39)40)28-14-12-26(22-34(28)42)38-20-18-24-8-4-6-10-30(24)38/h3-16,21-22H,17-20H2,1-2H3/p+1
InChIKeyPRSAJFYQGILKIF-UHFFFAOYSA-O
MW583.81 g/mol
LogP7.25
Rot. Bonds3

About 5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid

5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid (PubChem CID 86270113) has the molecular formula C36H31N2O2SSi+ and a molecular weight of 583.81 g/mol. Its IUPAC name is 5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid
PubChem CID86270113
Molecular FormulaC36H31N2O2SSi+
Molecular Weight583.81 g/mol
Exact Mass583.19
IUPAC Name5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid
SMILESC[Si]1(C)C2=C/C(=[N+]3/CCc4ccccc43)C=CC2=C(c2ccc(C(=O)O)s2)c2ccc(N3CCc4ccccc43)cc21
InChIInChI=1S/C36H30N2O2SSi/c1-42(2)33-21-25(37-19-17-23-7-3-5-9-29(23)37)11-13-27(33)35(31-15-16-32(41-31)36(39)40)28-14-12-26(22-34(28)42)38-20-18-24-8-4-6-10-30(24)38/h3-16,21-22H,17-20H2,1-2H3/p+1
InChIKeyPRSAJFYQGILKIF-UHFFFAOYSA-O
XLogP7.25
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.81
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid (CID 86270113) is 5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid is C[Si]1(C)C2=C/C(=[N+]3/CCc4ccccc43)C=CC2=C(c2ccc(C(=O)O)s2)c2ccc(N3CCc4ccccc43)cc21.
What is the InChIKey of 5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid?
The InChIKey is PRSAJFYQGILKIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H30N2O2SSi/c1-42(2)33-21-25(37-19-17-23-7-3-5-9-29(23)37)11-13-27(33)35(31-15-16-32(41-31)36(39)40)28-14-12-26(22-34(28)42)38-20-18-24-8-4-6-10-30(24)38/h3-16,21-22H,17-20H2,1-2H3/p+1.
What are the key properties of 5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid?
5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid has a molecular weight of 583.81 g/mol, XLogP of 7.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3-dihydroindol-1-ium-1-ylidene)-7-(2,3-dihydroindol-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 86270113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).