anisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene

C58H86N2O3S2 — CID 159476619

IUPACanisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene
SMILESCC.CC.CC.CC.CCc1ccccc1.COCc1ccccc1.COc1ccccc1.Cc1ccccc1.Cc1ccco1.Cc1cccs1.Cc1ccnn1C.Cc1ccsc1
InChIInChI=1S/C8H10O.C8H10.C7H8O.C7H8.C5H8N2.C5H6O.2C5H6S.4C2H6/c1-9-7-8-5-3-2-4-6-8;1-2-8-6-4-3-5-7-8;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;1-5-3-4-6-7(5)2;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;4*1-2/h2-6H,7H2,1H3;3-7H,2H2,1H3;2-6H,1H3;2-6H,1H3;3-4H,1-2H3;3*2-4H,1H3;4*1-2H3
InChIKeyLWLQQNVHDDGBGZ-UHFFFAOYSA-N
MW923.47 g/mol
LogP18.31
Rot. Bonds4

About anisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene

anisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene (PubChem CID 159476619) has the molecular formula C58H86N2O3S2 and a molecular weight of 923.47 g/mol. Its IUPAC name is anisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene.

Molecular Properties

Compound Nameanisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene
PubChem CID159476619
Molecular FormulaC58H86N2O3S2
Molecular Weight923.47 g/mol
Exact Mass922.61
IUPAC Nameanisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene
SMILESCC.CC.CC.CC.CCc1ccccc1.COCc1ccccc1.COc1ccccc1.Cc1ccccc1.Cc1ccco1.Cc1cccs1.Cc1ccnn1C.Cc1ccsc1
InChIInChI=1S/C8H10O.C8H10.C7H8O.C7H8.C5H8N2.C5H6O.2C5H6S.4C2H6/c1-9-7-8-5-3-2-4-6-8;1-2-8-6-4-3-5-7-8;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;1-5-3-4-6-7(5)2;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;4*1-2/h2-6H,7H2,1H3;3-7H,2H2,1H3;2-6H,1H3;2-6H,1H3;3-4H,1-2H3;3*2-4H,1H3;4*1-2H3
InChIKeyLWLQQNVHDDGBGZ-UHFFFAOYSA-N
XLogP18.31
TPSA49.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.47
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(furan-2-yl)-2-(methylsulfonyl)-1'-phenyl-3'-(thiophen-2-yl)-3,4-dihydro-1'H,2H-3,4'-bipyrazole
CID 16276984
3-(Aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one
CID 58201449
4-[6-[5-(Furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole
CID 146395911
2,3-Di(propan-2-yl)furan;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);2,3-di(propan-2-yl)thiophene;1-methyl-4,5-di(propan-2-yl)pyrazole
CID 157125478
1,4-Dimethylpyrazole;fluoromethane;tetrakis(1-(fluoromethyl)-4-methylbenzene);1-fluoro-4-methylpyrazole;2-methylfuran;3-methylfuran;3-methylpyridine;4-methylpyridine;2-methylthiophene;3-methylthiophene
CID 158700366
1,5-Dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene
CID 158813165
2,3-Dimethylfuran;3,4-dimethylfuran;1,5-dimethylpyrazole;2,3-dimethylthiophene;3,4-dimethylthiophene;1,2,3-trimethylpyrrole;1,3,4-trimethylpyrrole
CID 159387911
Bis(1-(difluoromethyl)-4-methylbenzene);1,4-dimethylpyrazole;fluoromethane;bis(1-(fluoromethyl)-4-methylbenzene);1-fluoro-4-methylpyrazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene
CID 159779695
2,3-Dimethylfuran;3,4-dimethylfuran;2,3-dimethyl-1-phenylphosphole;3,4-dimethyl-1-phenylphosphole;3,4-dimethyl-1-phenylpyrazole;2,3-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;3,4-dimethylthiophene
CID 160074296
1,5-Dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene
CID 160185606
1,4-Dimethylpyrazole;fluoromethane;tris(1-(fluoromethyl)-4-methylbenzene);1-fluoro-4-methylpyrazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene
CID 160493076
cyclobutyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;2-cyclopentyl-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;1-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;thiophen-3-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone
CID 160618536

Frequently Asked Questions

What is the IUPAC name of anisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene?
The IUPAC name of anisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene (CID 159476619) is anisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene.
What is the SMILES notation for anisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene?
The canonical SMILES for anisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene is CC.CC.CC.CC.CCc1ccccc1.COCc1ccccc1.COc1ccccc1.Cc1ccccc1.Cc1ccco1.Cc1cccs1.Cc1ccnn1C.Cc1ccsc1.
What is the InChIKey of anisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene?
The InChIKey is LWLQQNVHDDGBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C8H10.C7H8O.C7H8.C5H8N2.C5H6O.2C5H6S.4C2H6/c1-9-7-8-5-3-2-4-6-8;1-2-8-6-4-3-5-7-8;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;1-5-3-4-6-7(5)2;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;4*1-2/h2-6H,7H2,1H3;3-7H,2H2,1H3;2-6H,1H3;2-6H,1H3;3-4H,1-2H3;3*2-4H,1H3;4*1-2H3.
What are the key properties of anisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene?
anisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene has a molecular weight of 923.47 g/mol, XLogP of 18.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;1,5-dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene is sourced from PubChem (CID 159476619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).