tert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide

C116H165NO7S2 — CID 159387865

IUPACtert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide
SMILESCC(=O)c1ccc(C(C)(C)C)cc1.CC(C)(C)OC(=O)n1cccc1C(C)(C)C.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1cccs1.CC(O)c1ccc(C(C)(C)C)cc1.CCc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)s1.O=C=O
InChIInChI=1S/C16H18.C13H21NO2.C12H18O.C12H16O.C12H18.C11H16O.2C11H16.C9H14S.C8H12S.CO2/c1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-12(2,3)10-8-7-9-14(10)11(15)16-13(4,5)6;2*1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-5-10-6-8-11(9-7-10)12(2,3)4;1-11(2,3)9-6-5-7-10(8-9)12-4;2*1-9-5-7-10(8-6-9)11(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)7-5-4-6-9-7;2-1-3/h4-12H,1-3H3;7-9H,1-6H3;5-9,13H,1-4H3;5-8H,1-4H3;6-9H,5H2,1-4H3;5-8H,1-4H3;2*5-8H,1-4H3;5-6H,1-4H3;4-6H,1-3H3;
InChIKeyLLSQRSBMYSLLLC-UHFFFAOYSA-N
MW1749.73 g/mol
LogP33.38
Rot. Bonds5

About tert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide

tert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide (PubChem CID 159387865) has the molecular formula C116H165NO7S2 and a molecular weight of 1749.73 g/mol. Its IUPAC name is tert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide.

Molecular Properties

Compound Nametert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide
PubChem CID159387865
Molecular FormulaC116H165NO7S2
Molecular Weight1749.73 g/mol
Exact Mass1748.20
IUPAC Nametert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide
SMILESCC(=O)c1ccc(C(C)(C)C)cc1.CC(C)(C)OC(=O)n1cccc1C(C)(C)C.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1cccs1.CC(O)c1ccc(C(C)(C)C)cc1.CCc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)s1.O=C=O
InChIInChI=1S/C16H18.C13H21NO2.C12H18O.C12H16O.C12H18.C11H16O.2C11H16.C9H14S.C8H12S.CO2/c1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-12(2,3)10-8-7-9-14(10)11(15)16-13(4,5)6;2*1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-5-10-6-8-11(9-7-10)12(2,3)4;1-11(2,3)9-6-5-7-10(8-9)12-4;2*1-9-5-7-10(8-6-9)11(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)7-5-4-6-9-7;2-1-3/h4-12H,1-3H3;7-9H,1-6H3;5-9,13H,1-4H3;5-8H,1-4H3;6-9H,5H2,1-4H3;5-8H,1-4H3;2*5-8H,1-4H3;5-6H,1-4H3;4-6H,1-3H3;
InChIKeyLLSQRSBMYSLLLC-UHFFFAOYSA-N
XLogP33.38
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001749.73
LogP ≤ 533.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide with MolForge

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Related Compounds

5-[2-[1-[[3-[2-Carboxy-5-[2-[1-[(3-methoxyphenyl)methyl]indol-7-yl]ethyl]phenyl]-5-methoxyphenyl]methyl]-2,3-dihydroindol-7-yl]ethyl]thiophene-2-carboxylic acid
CID 123664282
3-[3-[2-[2-(4-Methylbenzoyl)pyrrol-1-yl]ethoxy]phenyl]thiophene-2-carboxylic acid
CID 140046965
6-[2-[Deuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 158092446
2,2-dimethyl-1-propan-2-yloxypropane;[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;1-propan-2-yloxyhexane;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene
CID 158839304
methane;bis((1-methoxy-2-propan-2-yloxyethyl)benzene);2-methyl-5-propan-2-ylfuran;2-methyl-1-propan-2-yloxypropan-2-ol;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;(1R)-1-phenyl-2-propan-2-yloxyethanol;(1S)-1-phenyl-2-propan-2-yloxyethanol;bis(1-phenyl-2-propan-2-yloxyethanol);2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;2-propan-2-yloxyethylbenzene;2-propan-2-yloxyethylcyclohexane;1-propan-2-yloxyhexane;2-propan-2-yloxypropane;1-propan-2-yloxypropan-2-ol;(2R)-1-propan-2-yloxypropan-2-ol;3-propan-2-yloxypropylbenzene;2-propan-2-ylsulfanylpropane;2-propan-2-ylthiophene
CID 159484093
2-cyclohexyl-N,2-dimethyl-N-[2-(3-methylphenyl)-2-oxoethyl]propanamide;2-cyclohexyl-N,2-dimethyl-N-(2-oxo-2-thiophen-2-ylethyl)propanamide;2-cyclohexyl-6-hydroxy-2-methyl-6-phenylhexan-3-one;5-cyclohexyl-1-(4-methoxyphenyl)-5-methylhexane-1,4-dione;5-cyclohexyl-5-methyl-1-pyridin-2-ylhexane-1,4-dione;2-cyclohexyl-2-methyl-6-thiophen-2-ylhexan-3-one;(2R)-3-ethyl-N,2-dimethyl-N-phenacylpentanamide
CID 159945594
2-cyclohexyl-N,2-dimethyl-N-[2-(3-methylphenyl)-2-oxoethyl]propanamide;2-cyclohexyl-N,2-dimethyl-N-(2-oxo-2-thiophen-2-ylethyl)propanamide;2-cyclohexyl-6-hydroxy-2-methyl-6-phenylhexan-3-one;5-cyclohexyl-1-(4-methoxyphenyl)-5-methylhexane-1,4-dione;5-cyclohexyl-5-methyl-1-pyridin-2-ylhexane-1,4-dione;(2R)-3-ethyl-N,2-dimethyl-N-phenacylpentanamide
CID 160251022
Tert-butyl 2-tert-butylpyrrole-1-carboxylate;bis(1-tert-butyl-4-ethylbenzene);1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide
CID 161595712
N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide;N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-pyridin-3-ylbenzamide;6-[2-[[benzyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-thiophen-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 161795602
6-[2-[[benzyl-[4-(furan-3-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;N-benzyl-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide;N-benzyl-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-pyridin-3-ylbenzamide;6-[2-[[benzyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 161795604
1,2-Dimethylpyrrole;methane;1-methoxy-4-methylbenzene;2-methylfuran;4-methylphenol;2-methylthiophene;toluene;1,4-xylene
CID 161946716
[(1S)-1-methoxy-2-propan-2-yloxyethyl]benzene;(1-methoxy-2-propan-2-yloxyethyl)benzene;2-methyl-5-propan-2-ylfuran;2-methyl-1-propan-2-yloxypropan-2-ol;1-methyl-2-propan-2-ylpyrrole;3-methyl-2-propan-2-ylthiophene;4-methyl-2-propan-2-ylthiophene;2-phenyl-2-propan-2-yloxyethanol;(2S)-2-phenyl-2-propan-2-yloxyethanol;2-propan-2-ylsulfanylpropane
CID 167667701

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide?
The IUPAC name of tert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide (CID 159387865) is tert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide.
What is the SMILES notation for tert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide?
The canonical SMILES for tert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide is CC(=O)c1ccc(C(C)(C)C)cc1.CC(C)(C)OC(=O)n1cccc1C(C)(C)C.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1cccs1.CC(O)c1ccc(C(C)(C)C)cc1.CCc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)s1.O=C=O.
What is the InChIKey of tert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide?
The InChIKey is LLSQRSBMYSLLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C13H21NO2.C12H18O.C12H16O.C12H18.C11H16O.2C11H16.C9H14S.C8H12S.CO2/c1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-12(2,3)10-8-7-9-14(10)11(15)16-13(4,5)6;2*1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-5-10-6-8-11(9-7-10)12(2,3)4;1-11(2,3)9-6-5-7-10(8-9)12-4;2*1-9-5-7-10(8-6-9)11(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)7-5-4-6-9-7;2-1-3/h4-12H,1-3H3;7-9H,1-6H3;5-9,13H,1-4H3;5-8H,1-4H3;6-9H,5H2,1-4H3;5-8H,1-4H3;2*5-8H,1-4H3;5-6H,1-4H3;4-6H,1-3H3;.
What are the key properties of tert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide?
tert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide has a molecular weight of 1749.73 g/mol, XLogP of 33.38, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butylpyrrole-1-carboxylate;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)ethanol;1-(4-tert-butylphenyl)ethanone;2-tert-butylthiophene;carbon dioxide is sourced from PubChem (CID 159387865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).