[10-[5-carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium

C29H34F3N2O2SSi+ — CID 86269112

About [10-[5-carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium

[10-[5-carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium (PubChem CID 86269112) has the molecular formula C29H34F3N2O2SSi+ and a molecular weight of 559.75 g/mol. Its IUPAC name is [10-[5-carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [10-[5-carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium
• PubChem CID: 86269112
• Molecular Formula: C29H34F3N2O2SSi+
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.21
• IUPAC Name: [10-[5-carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](CC)CC)C=CC1=C2c1csc(C(=O)O)c1C(F)(F)F
• InChI: InChI=1S/C29H33F3N2O2SSi/c1-7-33(8-2)18-11-13-20-23(15-18)38(5,6)24-16-19(34(9-3)10-4)12-14-21(24)25(20)22-17-37-27(28(35)36)26(22)29(30,31)32/h11-17H,7-10H2,1-6H3/p+1
• InChIKey: ITEKQCADTWBPRF-UHFFFAOYSA-O
• XLogP: 6.57
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[5-carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium?

The IUPAC name of [10-[5-carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium (CID 86269112) is [10-[5-carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium.

What is the SMILES notation for [10-[5-carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium?

The canonical SMILES for [10-[5-carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](CC)CC)C=CC1=C2c1csc(C(=O)O)c1C(F)(F)F.

What is the InChIKey of [10-[5-carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium?

The InChIKey is ITEKQCADTWBPRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H33F3N2O2SSi/c1-7-33(8-2)18-11-13-20-23(15-18)38(5,6)24-16-19(34(9-3)10-4)12-14-21(24)25(20)22-17-37-27(28(35)36)26(22)29(30,31)32/h11-17H,7-10H2,1-6H3/p+1.

What are the key properties of [10-[5-carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium?

[10-[5-carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium has a molecular weight of 559.75 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[5-carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium is sourced from PubChem (CID 86269112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).