ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate

C29H26BF4NO2 — CID 12842371

About ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate

ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate (PubChem CID 12842371) has the molecular formula C29H26BF4NO2 and a molecular weight of 507.34 g/mol. Its IUPAC name is ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate.

Molecular Properties

• Compound Name: ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate
• PubChem CID: 12842371
• Molecular Formula: C29H26BF4NO2
• Molecular Weight: 507.34 g/mol
• Exact Mass: 507.20
• IUPAC Name: ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate
• SMILES: CCOC(=O)C[n+]1c(-c2ccccc2)cc(-c2ccccc2)c2c1-c1ccccc1CC2.F[B-](F)(F)F
• InChI: InChI=1S/C29H26NO2.BF4/c1-2-32-28(31)20-30-27(23-14-7-4-8-15-23)19-26(21-11-5-3-6-12-21)25-18-17-22-13-9-10-16-24(22)29(25)30;2-1(3,4)5/h3-16,19H,2,17-18,20H2,1H3;/q+1;-1
• InChIKey: XVCXEQPEYKJKEM-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.34
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate?

The IUPAC name of ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate (CID 12842371) is ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate.

What is the SMILES notation for ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate?

The canonical SMILES for ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate is CCOC(=O)C[n+]1c(-c2ccccc2)cc(-c2ccccc2)c2c1-c1ccccc1CC2.F[B-](F)(F)F.

What is the InChIKey of ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate?

The InChIKey is XVCXEQPEYKJKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26NO2.BF4/c1-2-32-28(31)20-30-27(23-14-7-4-8-15-23)19-26(21-11-5-3-6-12-21)25-18-17-22-13-9-10-16-24(22)29(25)30;2-1(3,4)5/h3-16,19H,2,17-18,20H2,1H3;/q+1;-1.

What are the key properties of ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate?

ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate has a molecular weight of 507.34 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate is sourced from PubChem (CID 12842371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).