10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate

C20H15BF4N2O2 — CID 164677656

IUPAC10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate
SMILESC[n+]1c2ccccc2c(-c2ccc([N+](=O)[O-])cc2)c2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C20H15N2O2.BF4/c1-21-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)21)14-10-12-15(13-11-14)22(23)24;2-1(3,4)5/h2-13H,1H3;/q+1;-1
InChIKeyLOEPNIWTBNQSDX-UHFFFAOYSA-N
MW402.16 g/mol
LogP5.69
Rot. Bonds2

About 10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate

10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate (PubChem CID 164677656) has the molecular formula C20H15BF4N2O2 and a molecular weight of 402.16 g/mol. Its IUPAC name is 10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate.

Molecular Properties

Compound Name10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate
PubChem CID164677656
Molecular FormulaC20H15BF4N2O2
Molecular Weight402.16 g/mol
Exact Mass402.12
IUPAC Name10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate
SMILESC[n+]1c2ccccc2c(-c2ccc([N+](=O)[O-])cc2)c2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C20H15N2O2.BF4/c1-21-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)21)14-10-12-15(13-11-14)22(23)24;2-1(3,4)5/h2-13H,1H3;/q+1;-1
InChIKeyLOEPNIWTBNQSDX-UHFFFAOYSA-N
XLogP5.69
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.16
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide
CID 164611367
1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate
CID 163206272
5,6,11,12-tetrakis(4-nitrophenyl)tetracene
CID 71427655
(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 15869224
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
1-methyl-2-(4-nitrophenyl)-3-phenylindole
CID 160683376
10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium
CID 177117652
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
2-methyl-4-(4-nitrophenyl)phthalazin-1-one
CID 19957132
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
2-(4-nitrophenyl)selenochromen-1-ium tetrafluoroborate
CID 134911669

Frequently Asked Questions

What is the IUPAC name of 10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate?
The IUPAC name of 10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate (CID 164677656) is 10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate.
What is the SMILES notation for 10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate?
The canonical SMILES for 10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate is C[n+]1c2ccccc2c(-c2ccc([N+](=O)[O-])cc2)c2ccccc21.F[B-](F)(F)F.
What is the InChIKey of 10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate?
The InChIKey is LOEPNIWTBNQSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2O2.BF4/c1-21-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)21)14-10-12-15(13-11-14)22(23)24;2-1(3,4)5/h2-13H,1H3;/q+1;-1.
What are the key properties of 10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate?
10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate has a molecular weight of 402.16 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate is sourced from PubChem (CID 164677656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).