3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide

C28H20F2IN — CID 158356293

IUPAC3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide
SMILESC[n+]1cc(-c2cc(F)c(F)c(-c3ccc(-c4ccccc4)cc3)c2)cc2ccccc21.[I-]
InChIInChI=1S/C28H20F2N.HI/c1-31-18-24(15-22-9-5-6-10-27(22)31)23-16-25(28(30)26(29)17-23)21-13-11-20(12-14-21)19-7-3-2-4-8-19;/h2-18H,1H3;1H/q+1;/p-1
InChIKeyKWKPPNXUZLAWBG-UHFFFAOYSA-M
MW535.38 g/mol
LogP3.95
Rot. Bonds3

About 3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide

3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide (PubChem CID 158356293) has the molecular formula C28H20F2IN and a molecular weight of 535.38 g/mol. Its IUPAC name is 3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide.

Molecular Properties

Compound Name3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide
PubChem CID158356293
Molecular FormulaC28H20F2IN
Molecular Weight535.38 g/mol
Exact Mass535.06
IUPAC Name3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide
SMILESC[n+]1cc(-c2cc(F)c(F)c(-c3ccc(-c4ccccc4)cc3)c2)cc2ccccc21.[I-]
InChIInChI=1S/C28H20F2N.HI/c1-31-18-24(15-22-9-5-6-10-27(22)31)23-16-25(28(30)26(29)17-23)21-13-11-20(12-14-21)19-7-3-2-4-8-19;/h2-18H,1H3;1H/q+1;/p-1
InChIKeyKWKPPNXUZLAWBG-UHFFFAOYSA-M
XLogP3.95
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1,3,5-triphenylbenzene
CID 146653815
1,3-difluoro-2-methylsulfonyl-5-phenylbenzene
CID 123960607
7-[3,4-dimethoxy-5-(4-phenylphenyl)phenyl]-5-methyl-[1,3]dioxolo[4,5-g]quinolin-5-ium iodide
CID 162319450
2,3-difluoro-1-(2-fluoro-4-phenylphenyl)-4-phenylbenzene
CID 130387899
1-(3,4-difluoro-5-phenylphenyl)ethanone
CID 117335912
2-chloro-1-fluoro-3,5-diphenylbenzene
CID 23135570
2-chloro-1,3-difluoro-5-(2,4,6-triphenylphenyl)benzene
CID 176875613
1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451159
2-[2,6-bis(4-chlorophenyl)-4-phenylphenyl]-1-methylquinolin-1-ium perchlorate
CID 10031768
2-fluoro-N-(2-fluorophenyl)-N-methyl-6-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 90266508
1,2,3-trifluoro-5-[4-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]benzene
CID 154500578
[3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide
CID 161293828

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide?
The IUPAC name of 3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide (CID 158356293) is 3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide.
What is the SMILES notation for 3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide?
The canonical SMILES for 3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide is C[n+]1cc(-c2cc(F)c(F)c(-c3ccc(-c4ccccc4)cc3)c2)cc2ccccc21.[I-].
What is the InChIKey of 3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide?
The InChIKey is KWKPPNXUZLAWBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H20F2N.HI/c1-31-18-24(15-22-9-5-6-10-27(22)31)23-16-25(28(30)26(29)17-23)21-13-11-20(12-14-21)19-7-3-2-4-8-19;/h2-18H,1H3;1H/q+1;/p-1.
What are the key properties of 3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide?
3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide has a molecular weight of 535.38 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-difluoro-5-(4-phenylphenyl)phenyl]-1-methylquinolin-1-ium iodide is sourced from PubChem (CID 158356293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).