5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

C31H31FNO+ — CID 123980678

IUPAC5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1ccc(-c2cc(C(C)C)c(F)c(C(C)C)c2)c[n+]1C
InChIInChI=1S/C31H31FNO/c1-18(2)25-15-22(16-26(19(3)4)30(25)32)21-12-14-27(33(6)17-21)29-20(5)11-13-24-23-9-7-8-10-28(23)34-31(24)29/h7-19H,1-6H3/q+1
InChIKeyPBOUFWGWBHPKQQ-UHFFFAOYSA-N
MW452.59 g/mol
LogP8.44
Rot. Bonds4

About 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 123980678) has the molecular formula C31H31FNO+ and a molecular weight of 452.59 g/mol. Its IUPAC name is 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
PubChem CID123980678
Molecular FormulaC31H31FNO+
Molecular Weight452.59 g/mol
Exact Mass452.24
IUPAC Name5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1ccc(-c2cc(C(C)C)c(F)c(C(C)C)c2)c[n+]1C
InChIInChI=1S/C31H31FNO/c1-18(2)25-15-22(16-26(19(3)4)30(25)32)21-12-14-27(33(6)17-21)29-20(5)11-13-24-23-9-7-8-10-28(23)34-31(24)29/h7-19H,1-6H3/q+1
InChIKeyPBOUFWGWBHPKQQ-UHFFFAOYSA-N
XLogP8.44
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium with MolForge

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Related Compounds

NM-2201
CID 91864534
1-Naphthalenyl 1-((4-fluorophenyl)methyl)-1H-indole-3-carboxylate
CID 119025888
(5-(2-methoxyphenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418317
Jwh-367
CID 44418330
4-[7-Propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10254584
(-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benzofuran-2-yl]-ethyl}-amine
CID 44247935
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
1-(4-(5-(Pyridin-3-yl)benzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16738333
Methanone, (4-ethoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-
CID 45267043
(4-ethoxynaphthalen-1-yl)(1-propyl-1H-indol-3-yl)methanone
CID 45270408
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275242
5-Dibenzofuran-2-yl-1-(2,6-difluoro-benzyl)-6-methyl-3-{2-[methyl-(2-pyridin-2-yl-ethyl)-amino]-ethyl}-1H-pyrimidine-2,4-dione
CID 11467328

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The IUPAC name of 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (CID 123980678) is 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.
What is the SMILES notation for 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The canonical SMILES for 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is Cc1ccc2c(oc3ccccc32)c1-c1ccc(-c2cc(C(C)C)c(F)c(C(C)C)c2)c[n+]1C.
What is the InChIKey of 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The InChIKey is PBOUFWGWBHPKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FNO/c1-18(2)25-15-22(16-26(19(3)4)30(25)32)21-12-14-27(33(6)17-21)29-20(5)11-13-24-23-9-7-8-10-28(23)34-31(24)29/h7-19H,1-6H3/q+1.
What are the key properties of 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 452.59 g/mol, XLogP of 8.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 123980678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).