2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium

C33H23FNOS+ — CID 164849391

IUPAC2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCc1ccc2c(oc3c(-c4ccc(-c5ccccc5)cc4)c(F)ccc32)c1-c1sc2ccccc2[n+]1C
InChIInChI=1S/C33H23FNOS/c1-20-12-17-24-25-18-19-26(34)30(23-15-13-22(14-16-23)21-8-4-3-5-9-21)32(25)36-31(24)29(20)33-35(2)27-10-6-7-11-28(27)37-33/h3-19H,1-2H3/q+1
InChIKeyBYOYKEGHGUJUPX-UHFFFAOYSA-N
MW500.62 g/mol
LogP9.07
Rot. Bonds3

About 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium

2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 164849391) has the molecular formula C33H23FNOS+ and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium
PubChem CID164849391
Molecular FormulaC33H23FNOS+
Molecular Weight500.62 g/mol
Exact Mass500.15
IUPAC Name2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCc1ccc2c(oc3c(-c4ccc(-c5ccccc5)cc4)c(F)ccc32)c1-c1sc2ccccc2[n+]1C
InChIInChI=1S/C33H23FNOS/c1-20-12-17-24-25-18-19-26(34)30(23-15-13-22(14-16-23)21-8-4-3-5-9-21)32(25)36-31(24)29(20)33-35(2)27-10-6-7-11-28(27)37-33/h3-19H,1-2H3/q+1
InChIKeyBYOYKEGHGUJUPX-UHFFFAOYSA-N
XLogP9.07
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 59.07
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

2-(Dibenzo[b,d]furan-2-yl)benzo[d]thiazole
CID 2324946
2-[(E)-2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium
CID 5809826
3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
CID 45043069
3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
CID 45043075
3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium
CID 5854462
3-ethyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium
CID 5930663
[3-[4-[4-[2-[4-[4-[3-[4-[3-(1,3-Benzothiazol-2-yl)-4-methylphenyl]benzoyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone
CID 58795313
[4-[4-[2-[4-[4-[4-[3-(1,3-Benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58795324
11-[4-[2-[2,4,6-Tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole
CID 135252636
2-(4-Dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenol
CID 138712053
2-(4-Dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)aniline
CID 138712054
2-Tert-butyl-6-[[2-(4-dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol
CID 138712229

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium (CID 164849391) is 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium is Cc1ccc2c(oc3c(-c4ccc(-c5ccccc5)cc4)c(F)ccc32)c1-c1sc2ccccc2[n+]1C.
What is the InChIKey of 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is BYOYKEGHGUJUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FNOS/c1-20-12-17-24-25-18-19-26(34)30(23-15-13-22(14-16-23)21-8-4-3-5-9-21)32(25)36-31(24)29(20)33-35(2)27-10-6-7-11-28(27)37-33/h3-19H,1-2H3/q+1.
What are the key properties of 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium?
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 500.62 g/mol, XLogP of 9.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 164849391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).