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

C24H22F2N+ — CID 177117647

IUPAC9-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium
SMILESC[n+]1c2ccc(F)cc2c(-c2ccccc2C(C)(C)C)c2cc(F)ccc21
InChIInChI=1S/C24H22F2N/c1-24(2,3)20-8-6-5-7-17(20)23-18-13-15(25)9-11-21(18)27(4)22-12-10-16(26)14-19(22)23/h5-14H,1-4H3/q+1
InChIKeyWWVMKNVIXVJNEH-UHFFFAOYSA-N
MW362.44 g/mol
LogP6.06
Rot. Bonds1

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

9-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium (PubChem CID 177117647) has the molecular formula C24H22F2N+ and a molecular weight of 362.44 g/mol. Its IUPAC name is 9-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium.

Molecular Properties

Compound Name9-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium
PubChem CID177117647
Molecular FormulaC24H22F2N+
Molecular Weight362.44 g/mol
Exact Mass362.17
IUPAC Name9-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium
SMILESC[n+]1c2ccc(F)cc2c(-c2ccccc2C(C)(C)C)c2cc(F)ccc21
InChIInChI=1S/C24H22F2N/c1-24(2,3)20-8-6-5-7-17(20)23-18-13-15(25)9-11-21(18)27(4)22-12-10-16(26)14-19(22)23/h5-14H,1-4H3/q+1
InChIKeyWWVMKNVIXVJNEH-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-(4-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium
CID 177117635
1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene
CID 54238945
1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
CID 67329738
tris(1,2-ditert-butylbenzene);methanol
CID 175055057
1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene
CID 176589329
2,3-ditert-butyltetraphenylene
CID 166497085
9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate
CID 170533259
4-fluoro-1,6-dimethyl-2-(2-methylphenyl)quinolin-1-ium
CID 153466967
2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium
CID 177117630
CID 175472927
CID 175472927
2-(2-tert-butylphenyl)pyridine
CID 67807360
1-tert-butyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 141150554

Frequently Asked Questions

What is the IUPAC name of 9-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium?
The IUPAC name of 9-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium (CID 177117647) is 9-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium.
What is the SMILES notation for 9-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium?
The canonical SMILES for 9-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium is C[n+]1c2ccc(F)cc2c(-c2ccccc2C(C)(C)C)c2cc(F)ccc21.
What is the InChIKey of 9-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium?
The InChIKey is WWVMKNVIXVJNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N/c1-24(2,3)20-8-6-5-7-17(20)23-18-13-15(25)9-11-21(18)27(4)22-12-10-16(26)14-19(22)23/h5-14H,1-4H3/q+1.
What are the key properties of 9-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium?
9-(2-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-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium is sourced from PubChem (CID 177117647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).