1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate

C22H18BF4NO — CID 163206272

IUPAC1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate
SMILESCC(=O)c1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.F[B-](F)(F)F
InChIInChI=1S/C22H18NO.BF4/c1-15(24)16-11-13-17(14-12-16)22-18-7-3-5-9-20(18)23(2)21-10-6-4-8-19(21)22;2-1(3,4)5/h3-14H,1-2H3;/q+1;-1
InChIKeyKICDYCDRJXVWON-UHFFFAOYSA-N
MW399.20 g/mol
LogP5.99
Rot. Bonds2

About 1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate

1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate (PubChem CID 163206272) has the molecular formula C22H18BF4NO and a molecular weight of 399.20 g/mol. Its IUPAC name is 1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate.

Molecular Properties

Compound Name1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate
PubChem CID163206272
Molecular FormulaC22H18BF4NO
Molecular Weight399.20 g/mol
Exact Mass399.14
IUPAC Name1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate
SMILESCC(=O)c1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.F[B-](F)(F)F
InChIInChI=1S/C22H18NO.BF4/c1-15(24)16-11-13-17(14-12-16)22-18-7-3-5-9-20(18)23(2)21-10-6-4-8-19(21)22;2-1(3,4)5/h3-14H,1-2H3;/q+1;-1
InChIKeyKICDYCDRJXVWON-UHFFFAOYSA-N
XLogP5.99
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.20
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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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Related Compounds

10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate
CID 164677656
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
formaldehyde;1-(4-phenylphenyl)ethanone
CID 70138371
1-[4-(4-acetylnaphthalen-1-yl)phenyl]ethanone
CID 58315812
1-[4-[2-[4-[2-(4-acetylphenyl)phenyl]phenyl]phenyl]phenyl]ethanone
CID 25259117
3,18-bis(4-acetylphenyl)octacyclo[17.11.1.14,12.02,17.05,10.020,25.027,31.016,32]dotriaconta-1(31),2(17),3,5,7,9,12,14,16(32),18,20,22,24,27,29-pentadecaene-11,26-dione
CID 122226305
10-methyl-9-thianthren-2-ylacridin-10-ium
CID 100998673
2,3-difluoro-10-methyl-1-phenylacridin-10-ium-9-carboxylic acid
CID 140979144
10-methylacridin-10-ium-9-carboxylic acid;yttrium
CID 167515495
1-[4-(2-acetylphenyl)phenyl]ethanone
CID 11207145
1,1'-biphenyl;ethane;bis(1-phenylethanone)
CID 90714339
10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide
CID 164611367

Frequently Asked Questions

What is the IUPAC name of 1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate?
The IUPAC name of 1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate (CID 163206272) is 1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate.
What is the SMILES notation for 1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate?
The canonical SMILES for 1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate is CC(=O)c1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.F[B-](F)(F)F.
What is the InChIKey of 1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate?
The InChIKey is KICDYCDRJXVWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18NO.BF4/c1-15(24)16-11-13-17(14-12-16)22-18-7-3-5-9-20(18)23(2)21-10-6-4-8-19(21)22;2-1(3,4)5/h3-14H,1-2H3;/q+1;-1.
What are the key properties of 1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate?
1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate has a molecular weight of 399.20 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate is sourced from PubChem (CID 163206272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).