9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate

C20H15BF4IN — CID 170533259

IUPAC9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate
SMILESC[n+]1c2ccccc2c(-c2ccccc2I)c2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C20H15IN.BF4/c1-22-18-12-6-3-9-15(18)20(14-8-2-5-11-17(14)21)16-10-4-7-13-19(16)22;2-1(3,4)5/h2-13H,1H3;/q+1;-1
InChIKeyCFNYJYOZWQWJNG-UHFFFAOYSA-N
MW483.06 g/mol
LogP6.39
Rot. Bonds1

About 9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate

9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate (PubChem CID 170533259) has the molecular formula C20H15BF4IN and a molecular weight of 483.06 g/mol. Its IUPAC name is 9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate.

Molecular Properties

Compound Name9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate
PubChem CID170533259
Molecular FormulaC20H15BF4IN
Molecular Weight483.06 g/mol
Exact Mass483.03
IUPAC Name9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate
SMILESC[n+]1c2ccccc2c(-c2ccccc2I)c2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C20H15IN.BF4/c1-22-18-12-6-3-9-15(18)20(14-8-2-5-11-17(14)21)16-10-4-7-13-19(16)22;2-1(3,4)5/h2-13H,1H3;/q+1;-1
InChIKeyCFNYJYOZWQWJNG-UHFFFAOYSA-N
XLogP6.39
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.06
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate?
The IUPAC name of 9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate (CID 170533259) is 9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate.
What is the SMILES notation for 9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate?
The canonical SMILES for 9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate is C[n+]1c2ccccc2c(-c2ccccc2I)c2ccccc21.F[B-](F)(F)F.
What is the InChIKey of 9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate?
The InChIKey is CFNYJYOZWQWJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15IN.BF4/c1-22-18-12-6-3-9-15(18)20(14-8-2-5-11-17(14)21)16-10-4-7-13-19(16)22;2-1(3,4)5/h2-13H,1H3;/q+1;-1.
What are the key properties of 9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate?
9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate has a molecular weight of 483.06 g/mol, XLogP of 6.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate is sourced from PubChem (CID 170533259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).