3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium

C35H28F2NO2+ — CID 169282662

IUPAC3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium
SMILES[2H]c1c(F)c(C(C)(C)C)c([2H])[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccc4c(c3)oc3ccccc34)c(F)ccc12
InChIInChI=1S/C35H28F2NO2/c1-19-10-12-23-24-14-15-26(36)32(20-11-13-22-21-8-6-7-9-29(21)39-30(22)16-20)34(24)40-33(23)31(19)28-17-27(37)25(18-38(28)5)35(2,3)4/h6-18H,1-5H3/q+1/i17D,18D
InChIKeySBFOICKGAVGLTP-IUKNHUCNSA-N
MW534.62 g/mol
LogP9.53
Rot. Bonds2

About 3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium

3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium (PubChem CID 169282662) has the molecular formula C35H28F2NO2+ and a molecular weight of 534.62 g/mol. Its IUPAC name is 3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium.

Molecular Properties

Compound Name3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium
PubChem CID169282662
Molecular FormulaC35H28F2NO2+
Molecular Weight534.62 g/mol
Exact Mass534.22
IUPAC Name3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium
SMILES[2H]c1c(F)c(C(C)(C)C)c([2H])[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccc4c(c3)oc3ccccc34)c(F)ccc12
InChIInChI=1S/C35H28F2NO2/c1-19-10-12-23-24-14-15-26(36)32(20-11-13-22-21-8-6-7-9-29(21)39-30(22)16-20)34(24)40-33(23)31(19)28-17-27(37)25(18-38(28)5)35(2,3)4/h6-18H,1-5H3/q+1/i17D,18D
InChIKeySBFOICKGAVGLTP-IUKNHUCNSA-N
XLogP9.53
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 59.53
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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Launch Full Analysis

Related Compounds

3-tert-butyl-2,5-dideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-[4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169283150
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169282673
2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169282686
4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709
5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169282637
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium
CID 171723653
4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium
CID 169282919
5-tert-butyl-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 171723629
2-[7-fluoro-3-methyl-6-[3-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038397
4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169283010

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium?
The IUPAC name of 3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium (CID 169282662) is 3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium.
What is the SMILES notation for 3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium?
The canonical SMILES for 3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium is [2H]c1c(F)c(C(C)(C)C)c([2H])[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccc4c(c3)oc3ccccc34)c(F)ccc12.
What is the InChIKey of 3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium?
The InChIKey is SBFOICKGAVGLTP-IUKNHUCNSA-N. The full InChI is InChI=1S/C35H28F2NO2/c1-19-10-12-23-24-14-15-26(36)32(20-11-13-22-21-8-6-7-9-29(21)39-30(22)16-20)34(24)40-33(23)31(19)28-17-27(37)25(18-38(28)5)35(2,3)4/h6-18H,1-5H3/q+1/i17D,18D.
What are the key properties of 3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium?
3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium has a molecular weight of 534.62 g/mol, XLogP of 9.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium is sourced from PubChem (CID 169282662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).