1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium

C29H30FN2S+ — CID 168811741

IUPAC1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium
SMILESCc1cc(F)ccc1-c1n(-c2c(C(C)C)cc3c(sc4ccccc43)c2C(C)C)cc[n+]1C
InChIInChI=1S/C29H30FN2S/c1-17(2)23-16-24-22-9-7-8-10-25(22)33-28(24)26(18(3)4)27(23)32-14-13-31(6)29(32)21-12-11-20(30)15-19(21)5/h7-18H,1-6H3/q+1
InChIKeyIKYBJHNOLNEPSA-UHFFFAOYSA-N
MW457.64 g/mol
LogP8.03
Rot. Bonds4

About 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium

1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium (PubChem CID 168811741) has the molecular formula C29H30FN2S+ and a molecular weight of 457.64 g/mol. Its IUPAC name is 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium
PubChem CID168811741
Molecular FormulaC29H30FN2S+
Molecular Weight457.64 g/mol
Exact Mass457.21
IUPAC Name1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium
SMILESCc1cc(F)ccc1-c1n(-c2c(C(C)C)cc3c(sc4ccccc43)c2C(C)C)cc[n+]1C
InChIInChI=1S/C29H30FN2S/c1-17(2)23-16-24-22-9-7-8-10-25(22)33-28(24)26(18(3)4)27(23)32-14-13-31(6)29(32)21-12-11-20(30)15-19(21)5/h7-18H,1-6H3/q+1
InChIKeyIKYBJHNOLNEPSA-UHFFFAOYSA-N
XLogP8.03
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(Benzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 86575029
N-(2,6-dimethylphenyl)-6-fluoro-2-(2-thiophen-2-ylphenyl)imidazo[1,2-a]pyridin-3-amine
CID 25056749
1-(2,4-Difluorophenyl)-2-(9,9-dimethylfluoren-2-yl)-4-(5-methylthiophen-2-yl)imidazole
CID 69790260
N-[4-[9-(3-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195053
3-(1-Benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
CID 129131680
3-Methyl-6-(trifluoromethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[4,5-b]pyridine
CID 132229321
2-[2-[6-[4-Chloro-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole
CID 138519299
7-Fluoro-1-phenyl-8-thiophen-3-ylimidazo[4,5-c]quinoline
CID 141118135
6-[1-[5-(1-Benzothiophen-2-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]-7-fluoroquinoline
CID 141370260
6-[1-[5-(1-Benzothiophen-3-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]-7-fluoroquinoline
CID 141370307
6-[1-[5-(1-Benzothiophen-2-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoroquinoline
CID 141370342
1-[4-(3-Methylsulfanylphenyl)phenyl]-4-thiophen-3-yl-2-[2-(trifluoromethyl)phenyl]imidazole
CID 143695689

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium?
The IUPAC name of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium (CID 168811741) is 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium.
What is the SMILES notation for 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium?
The canonical SMILES for 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium is Cc1cc(F)ccc1-c1n(-c2c(C(C)C)cc3c(sc4ccccc43)c2C(C)C)cc[n+]1C.
What is the InChIKey of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium?
The InChIKey is IKYBJHNOLNEPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN2S/c1-17(2)23-16-24-22-9-7-8-10-25(22)33-28(24)26(18(3)4)27(23)32-14-13-31(6)29(32)21-12-11-20(30)15-19(21)5/h7-18H,1-6H3/q+1.
What are the key properties of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium?
1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium has a molecular weight of 457.64 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 168811741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).