tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene

C56H111N3OS — CID 158296863

IUPACtert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene
SMILESCC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.Cn1cccn1.c1cc[nH]c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C10H14.4C5H12.C4H6N2.C4H5N.C4H4O.C4H4S.5C2H6/c1-10(2,3)9-7-5-4-6-8-9;4*1-5(2,3)4;1-6-4-2-3-5-6;3*1-2-4-5-3-1;5*1-2/h4-8H,1-3H3;4*1-4H3;2-4H,1H3;1-5H;2*1-4H;5*1-2H3
InChIKeyGMADDWRGYLLLOQ-UHFFFAOYSA-N
MW874.59 g/mol
LogP20.79
Rot. Bonds

About tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene

tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene (PubChem CID 158296863) has the molecular formula C56H111N3OS and a molecular weight of 874.59 g/mol. Its IUPAC name is tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene.

Molecular Properties

Compound Nametert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene
PubChem CID158296863
Molecular FormulaC56H111N3OS
Molecular Weight874.59 g/mol
Exact Mass873.84
IUPAC Nametert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene
SMILESCC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.Cn1cccn1.c1cc[nH]c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C10H14.4C5H12.C4H6N2.C4H5N.C4H4O.C4H4S.5C2H6/c1-10(2,3)9-7-5-4-6-8-9;4*1-5(2,3)4;1-6-4-2-3-5-6;3*1-2-4-5-3-1;5*1-2/h4-8H,1-3H3;4*1-4H3;2-4H,1H3;1-5H;2*1-4H;5*1-2H3
InChIKeyGMADDWRGYLLLOQ-UHFFFAOYSA-N
XLogP20.79
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.59
LogP ≤ 520.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine
CID 140991639
4-(furan-2-yl)-2-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyridine
CID 141307333
5-[4-(furan-2-yl)-3-(1H-pyrrol-2-yl)thiophen-2-yl]-1H-pyrazole
CID 141396036
4-[6-[5-(Furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole
CID 146395911
2-methylpropane;1-methyl-4-propan-2-ylpyrazole;3-propan-2-ylfuran;4-propan-2-yl-1H-pyrazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene;1H-pyrrole
CID 157213181
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CID 157715550
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CID 157874462
ethane;methane;2-methylfuran;2-methyl-1H-pyrrole;2-methylthiophene;toluene;2,3,5-trimethylfuran
CID 158190104
furan;pentakis(2-methylbutane);1H-pyrazole;pyridine;1H-pyrrole;thiophene;triiodovanadium
CID 158555561
tert-butylbenzene;3-tert-butylfuran;2-tert-butylnaphthalene;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-tert-butyl-1,2,3,6-tetrahydropyridine;3-tert-butylthiophene;ethane
CID 158582543
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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene?
The IUPAC name of tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene (CID 158296863) is tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene.
What is the SMILES notation for tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene?
The canonical SMILES for tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene is CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.Cn1cccn1.c1cc[nH]c1.c1ccoc1.c1ccsc1.
What is the InChIKey of tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene?
The InChIKey is GMADDWRGYLLLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.4C5H12.C4H6N2.C4H5N.C4H4O.C4H4S.5C2H6/c1-10(2,3)9-7-5-4-6-8-9;4*1-5(2,3)4;1-6-4-2-3-5-6;3*1-2-4-5-3-1;5*1-2/h4-8H,1-3H3;4*1-4H3;2-4H,1H3;1-5H;2*1-4H;5*1-2H3.
What are the key properties of tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene?
tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene has a molecular weight of 874.59 g/mol, XLogP of 20.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene is sourced from PubChem (CID 158296863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).