6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene

C91H134F3NO8S — CID 158591590

IUPAC6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.CO.CO.CO.CO.CO.CO.CO
InChIInChI=1S/C16H17N.C12H14O.C12H14S.C11H13F3.3C11H16.7CH4O/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-10(2,11(12,13)14)9-7-5-4-6-8-9;3*1-4-11(2,3)10-8-6-5-7-9-10;7*1-2/h4-11,17H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;3*5-9H,4H2,1-3H3;7*2H,1H3
InChIKeyHUMWHOYNQYHGLB-UHFFFAOYSA-N
MW1459.13 g/mol
LogP24.49
Rot. Bonds14

About 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene

6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene (PubChem CID 158591590) has the molecular formula C91H134F3NO8S and a molecular weight of 1459.13 g/mol. Its IUPAC name is 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
PubChem CID158591590
Molecular FormulaC91H134F3NO8S
Molecular Weight1459.13 g/mol
Exact Mass1457.98
IUPAC Name6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.CO.CO.CO.CO.CO.CO.CO
InChIInChI=1S/C16H17N.C12H14O.C12H14S.C11H13F3.3C11H16.7CH4O/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-10(2,11(12,13)14)9-7-5-4-6-8-9;3*1-4-11(2,3)10-8-6-5-7-9-10;7*1-2/h4-11,17H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;3*5-9H,4H2,1-3H3;7*2H,1H3
InChIKeyHUMWHOYNQYHGLB-UHFFFAOYSA-N
XLogP24.49
TPSA170.54 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001459.13
LogP ≤ 524.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene with MolForge

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Related Compounds

3-(1-cyclopropyl-4,4,4-trifluorobutan-2-yl)-6-methyl-2-phenyl-7-[5-[3,3,3-trifluoro-1-[6-methyl-2-phenyl-7-[5-[3,3,3-trifluoro-1-(6-methyl-2-phenyl-1H-indol-3-yl)propyl]furan-3-yl]-1H-indol-3-yl]propyl]thiophen-3-yl]-1H-indole
CID 139394506
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 157381335
[2-[3-[2,2-Bis(trimethylsilyl)ethyl]-2-tert-butylphenyl]-1-trimethylsilylethyl]-trimethylsilane;bis(1-tert-butylcyclopenta-1,3-diene);[2-[2-tert-butyl-3-[1,1-dideuterio-2,2-bis(trimethylsilyl)ethyl]phenyl]-2,2-dideuterio-1-trimethylsilylethyl]-trimethylsilane;tetrakis(2-tert-butyl-1,3-dimethylbenzene);3-tert-butylfuran;tetrakis(1-tert-butyl-2-methylbenzene);[2-(2-tert-butyl-3-methylphenyl)-2,2-dideuterio-1-trimethylsilylethyl]-trimethylsilane;[2-(2-tert-butyl-3-methylphenyl)-1-trimethylsilylethyl]-trimethylsilane;2-tert-butyl-1-methyl-3-(trifluoromethyl)benzene;1-tert-butyl-9-phenylcarbazole;9-(2-tert-butylphenyl)carbazole;4-tert-butyl-6-phenyldibenzofuran;(2-tert-butylphenyl)-trimethylsilane;3-tert-butylthiophene;1-tert-butyl-2-(trifluoromethyl)benzene;(2-tert-butyl-3-trimethylsilylphenyl)-trimethylsilane;1,2,3,5-tetradeuterio-4-(2,3-ditert-butylphenyl)-6-methylbenzene
CID 157837483
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 158294978
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 158419777
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 159192118
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 159247742
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 159295641
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 160697852
2,2-dimethylbutane;1,4-dimethylcyclohexane;1-ethyl-3,5-difluorobenzene;3-ethyl-1H-indole;2-ethylnaphthalene;3-ethylthiophene;2-methoxy-5-methylphenol;1-methoxypropane;2-methyl-1-benzofuran;1-methyl-4-methylsulfanylbenzene;3-methyloxolane;1-methyl-4-(trifluoromethyl)benzene
CID 161883381
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;hydrogen peroxide;methanol;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 161944081
6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 165087275

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?
The IUPAC name of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene (CID 158591590) is 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene.
What is the SMILES notation for 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?
The canonical SMILES for 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene is CCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.CO.CO.CO.CO.CO.CO.CO.
What is the InChIKey of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?
The InChIKey is HUMWHOYNQYHGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N.C12H14O.C12H14S.C11H13F3.3C11H16.7CH4O/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-10(2,11(12,13)14)9-7-5-4-6-8-9;3*1-4-11(2,3)10-8-6-5-7-9-10;7*1-2/h4-11,17H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;3*5-9H,4H2,1-3H3;7*2H,1H3.
What are the key properties of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene has a molecular weight of 1459.13 g/mol, XLogP of 24.49, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene is sourced from PubChem (CID 158591590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).