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

C79H138N4OS — CID 158582543

IUPACtert-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
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)(C)C1=CCNCC1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cn[nH]c1
InChIInChI=1S/C14H16.C10H14.C9H17N.C9H13N.C8H12O.C8H12S.C7H12N2.7C2H6/c1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;2*1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-9-5-6;7*1-2/h4-10H,1-3H3;4-8H,1-3H3;4,10H,5-7H2,1-3H3;4-7H,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3,(H,8,9);7*1-2H3
InChIKeyHTKVWLOTEFQAGP-UHFFFAOYSA-N
MW1192.07 g/mol
LogP25.97
Rot. Bonds

About 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

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 (PubChem CID 158582543) has the molecular formula C79H138N4OS and a molecular weight of 1192.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158582543
Molecular FormulaC79H138N4OS
Molecular Weight1192.07 g/mol
Exact Mass1191.06
IUPAC Nametert-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
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)(C)C1=CCNCC1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cn[nH]c1
InChIInChI=1S/C14H16.C10H14.C9H17N.C9H13N.C8H12O.C8H12S.C7H12N2.7C2H6/c1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;2*1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-9-5-6;7*1-2/h4-10H,1-3H3;4-8H,1-3H3;4,10H,5-7H2,1-3H3;4-7H,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3,(H,8,9);7*1-2H3
InChIKeyHTKVWLOTEFQAGP-UHFFFAOYSA-N
XLogP25.97
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001192.07
LogP ≤ 525.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

anthracene;benzene;9,10-ditert-butylanthracene;tridecakis(2,2-dimethylpropane);furan;2-methylpropane;naphthalene;1H-pyrrole;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene;thiophene
CID 157245949
furan;tetrakis(2-methylbutane);1H-pyrazole;pyridine;thiophene;vanadium
CID 157496456
Benzene;1,1'-biphenyl;9,9-diphenylfluorene;ethane;furan;methane;naphthalene;1-naphthalen-1-ylnaphthalene;1-naphthalen-2-ylnaphthalene;2-naphthalen-2-ylnaphthalene;1-phenylnaphthalene;2-phenylnaphthalene;pyridine;thiophene
CID 158277034
tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene
CID 158296863
benzylbenzene;1,1'-biphenyl;1,4-diphenylbenzene;1-naphthalen-1-ylnaphthalene;2-phenylethynylbenzene;2-phenylfuran;1-phenylnaphthalene;2-phenylpyridine;2-phenyl-1H-pyrrole;2-phenylthiophene;stilbene
CID 158396263
2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)naphthalene;2,7-di(propan-2-yl)naphthalene;3,5-di(propan-2-yl)-1H-pyrazole;2,5-di(propan-2-yl)thiophene;1-methyl-3,5-di(propan-2-yl)pyrazole;4-propan-2-yl-2-(4-propan-2-yl-2-pyridinyl)pyridine;5-propan-2-yl-2-(5-propan-2-yl-2-pyridinyl)pyridine
CID 158490540
2-Tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;4-tert-butyl-2-fluoropyridine;2-tert-butylfuran;4-tert-butyl-1-methylpyrazole;2-tert-butylthiophene;3-tert-butylthiophene
CID 159116527
1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;3,5-dimethyl-1H-pyrazole;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;2-methylfuran;1,4-xylene
CID 159275832
Benzene;1,1'-biphenyl;ethane;furan;naphthalene;1-naphthalen-1-ylnaphthalene;1-naphthalen-2-ylnaphthalene;2-naphthalen-2-ylnaphthalene;1-phenylnaphthalene;2-phenylnaphthalene;pyridine;thiophene
CID 159658178
2-methoxy-3-propan-2-ylpyridine;tetrakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-4-propan-2-ylbenzene;4-propan-2-yloxane;4-propan-2-yl-1H-pyrazole;3-propan-2-yl-1H-pyridin-2-one;3-propan-2-ylthiophene
CID 159703414
benzylbenzene;1,1'-biphenyl;1,4-diphenylbenzene;1-naphthalen-1-ylnaphthalene;phenoxybenzene;N-phenylaniline;2-phenylfuran;1-phenylnaphthalene;2-phenylpyridine;2-phenyl-1H-pyrrole;2-phenylthiophene
CID 159713959
buta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene
CID 159946040

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.CC.CC.CC.CC.CC(C)(C)C1=CCNCC1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cn[nH]c1.
What is the InChIKey of 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?
The InChIKey is HTKVWLOTEFQAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.C10H14.C9H17N.C9H13N.C8H12O.C8H12S.C7H12N2.7C2H6/c1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;2*1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-9-5-6;7*1-2/h4-10H,1-3H3;4-8H,1-3H3;4,10H,5-7H2,1-3H3;4-7H,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3,(H,8,9);7*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1192.07 g/mol, XLogP of 25.97, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158582543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).