9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium

C24H22F2N+ — CID 177117635

IUPAC9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium
SMILESC[n+]1c2ccc(F)cc2c(-c2ccc(C(C)(C)C)cc2)c2cc(F)ccc21
InChIInChI=1S/C24H22F2N/c1-24(2,3)16-7-5-15(6-8-16)23-19-13-17(25)9-11-21(19)27(4)22-12-10-18(26)14-20(22)23/h5-14H,1-4H3/q+1
InChIKeyJXGLSFZLZJMHCK-UHFFFAOYSA-N
MW362.44 g/mol
LogP6.06
Rot. Bonds1

About 9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium

9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium (PubChem CID 177117635) has the molecular formula C24H22F2N+ and a molecular weight of 362.44 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium.

Molecular Properties

Compound Name9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium
PubChem CID177117635
Molecular FormulaC24H22F2N+
Molecular Weight362.44 g/mol
Exact Mass362.17
IUPAC Name9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium
SMILESC[n+]1c2ccc(F)cc2c(-c2ccc(C(C)(C)C)cc2)c2cc(F)ccc21
InChIInChI=1S/C24H22F2N/c1-24(2,3)16-7-5-15(6-8-16)23-19-13-17(25)9-11-21(19)27(4)22-12-10-18(26)14-20(22)23/h5-14H,1-4H3/q+1
InChIKeyJXGLSFZLZJMHCK-UHFFFAOYSA-N
XLogP6.06
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.44
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

9-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium
CID 177117647
3-(4-tert-butylphenyl)-5-fluoropyridine
CID 176564936
5-(4-tert-butylphenyl)-2-(4-fluorophenyl)pyrimidine
CID 101484197
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
CID 139147300
2-(4-tert-butylphenyl)-5-fluorobenzoic acid
CID 16768740
1-(4-tert-butylphenoxy)-2,4-difluorobenzene
CID 70799684
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
2,6-ditert-butyl-9,10-bis(4-methylphenyl)anthracene;ethane
CID 144640372
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008
9-(4-tert-butylphenyl)-10-phenanthren-9-ylanthracene
CID 59592442
4-[10-(4-aminophenyl)-2,6-ditert-butylanthracen-9-yl]aniline
CID 144640366

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium?
The IUPAC name of 9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium (CID 177117635) is 9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium.
What is the SMILES notation for 9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium?
The canonical SMILES for 9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium is C[n+]1c2ccc(F)cc2c(-c2ccc(C(C)(C)C)cc2)c2cc(F)ccc21.
What is the InChIKey of 9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium?
The InChIKey is JXGLSFZLZJMHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N/c1-24(2,3)16-7-5-15(6-8-16)23-19-13-17(25)9-11-21(19)27(4)22-12-10-18(26)14-20(22)23/h5-14H,1-4H3/q+1.
What are the key properties of 9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium?
9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium has a molecular weight of 362.44 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium is sourced from PubChem (CID 177117635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).