2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate

C30H32BF4NO2 — CID 86745792

IUPAC2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate
SMILESCCO/C(Cc1ccccc1)=[N+]1/CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1.F[B-](F)(F)F
InChIInChI=1S/C30H32NO2.BF4/c1-2-33-29(20-23-12-6-3-7-13-23)31-21-26-27(22-31)30(19-18-28(26)32,24-14-8-4-9-15-24)25-16-10-5-11-17-25;2-1(3,4)5/h3-17,26-27H,2,18-22H2,1H3;/q+1;-1/b31-29-;
InChIKeyCZHAJABQQUDTDQ-QIXZSFSWSA-N
MW525.40 g/mol
LogP6.57
Rot. Bonds5

About 2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate

2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate (PubChem CID 86745792) has the molecular formula C30H32BF4NO2 and a molecular weight of 525.40 g/mol. Its IUPAC name is 2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate.

Molecular Properties

Compound Name2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate
PubChem CID86745792
Molecular FormulaC30H32BF4NO2
Molecular Weight525.40 g/mol
Exact Mass525.25
IUPAC Name2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate
SMILESCCO/C(Cc1ccccc1)=[N+]1/CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1.F[B-](F)(F)F
InChIInChI=1S/C30H32NO2.BF4/c1-2-33-29(20-23-12-6-3-7-13-23)31-21-26-27(22-31)30(19-18-28(26)32,24-14-8-4-9-15-24)25-16-10-5-11-17-25;2-1(3,4)5/h3-17,26-27H,2,18-22H2,1H3;/q+1;-1/b31-29-;
InChIKeyCZHAJABQQUDTDQ-QIXZSFSWSA-N
XLogP6.57
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.40
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate?
The IUPAC name of 2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate (CID 86745792) is 2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate.
What is the SMILES notation for 2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate?
The canonical SMILES for 2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate is CCO/C(Cc1ccccc1)=[N+]1/CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1.F[B-](F)(F)F.
What is the InChIKey of 2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate?
The InChIKey is CZHAJABQQUDTDQ-QIXZSFSWSA-N. The full InChI is InChI=1S/C30H32NO2.BF4/c1-2-33-29(20-23-12-6-3-7-13-23)31-21-26-27(22-31)30(19-18-28(26)32,24-14-8-4-9-15-24)25-16-10-5-11-17-25;2-1(3,4)5/h3-17,26-27H,2,18-22H2,1H3;/q+1;-1/b31-29-;.
What are the key properties of 2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate?
2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate has a molecular weight of 525.40 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate is sourced from PubChem (CID 86745792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).