2-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate

C27H24BF4NO2 — CID 25208404

IUPAC2-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate
SMILESCOc1cc(OC)c2c(C)[n+](-c3ccc4cc5ccccc5cc4c3)c(C)cc2c1.F[B-](F)(F)F
InChIInChI=1S/C27H24NO2.BF4/c1-17-11-23-15-25(29-3)16-26(30-4)27(23)18(2)28(17)24-10-9-21-12-19-7-5-6-8-20(19)13-22(21)14-24;2-1(3,4)5/h5-16H,1-4H3;/q+1;-1
InChIKeyAYKRDYTZHBDRAE-UHFFFAOYSA-N
MW481.30 g/mol
LogP7.36
Rot. Bonds3

About 2-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate

2-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate (PubChem CID 25208404) has the molecular formula C27H24BF4NO2 and a molecular weight of 481.30 g/mol. Its IUPAC name is 2-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate.

Molecular Properties

Compound Name2-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate
PubChem CID25208404
Molecular FormulaC27H24BF4NO2
Molecular Weight481.30 g/mol
Exact Mass481.18
IUPAC Name2-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate
SMILESCOc1cc(OC)c2c(C)[n+](-c3ccc4cc5ccccc5cc4c3)c(C)cc2c1.F[B-](F)(F)F
InChIInChI=1S/C27H24NO2.BF4/c1-17-11-23-15-25(29-3)16-26(30-4)27(23)18(2)28(17)24-10-9-21-12-19-7-5-6-8-20(19)13-22(21)14-24;2-1(3,4)5/h5-16H,1-4H3;/q+1;-1
InChIKeyAYKRDYTZHBDRAE-UHFFFAOYSA-N
XLogP7.36
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.30
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_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-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
The IUPAC name of 2-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate (CID 25208404) is 2-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate.
What is the SMILES notation for 2-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
The canonical SMILES for 2-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate is COc1cc(OC)c2c(C)[n+](-c3ccc4cc5ccccc5cc4c3)c(C)cc2c1.F[B-](F)(F)F.
What is the InChIKey of 2-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
The InChIKey is AYKRDYTZHBDRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24NO2.BF4/c1-17-11-23-15-25(29-3)16-26(30-4)27(23)18(2)28(17)24-10-9-21-12-19-7-5-6-8-20(19)13-22(21)14-24;2-1(3,4)5/h5-16H,1-4H3;/q+1;-1.
What are the key properties of 2-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate?
2-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate has a molecular weight of 481.30 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-2-yl-6,8-dimethoxy-1,3-dimethylisoquinolin-2-ium tetrafluoroborate is sourced from PubChem (CID 25208404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).