tert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene

C101H174N6O2S2 — CID 165000398

IUPACtert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccncc1.CC(C)(C)c1ncc[nH]1.CCC(C)(C)c1cc[nH]c1.CCC(C)(C)c1ccoc1.CCC(C)(C)c1ccsc1
InChIInChI=1S/C10H14.3C9H13N.C9H15N.C9H14O.C9H14S.C8H12O.C8H12S.C7H12N2.7C2H6/c1-10(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;1-9(2,3)8-6-4-5-7-10-8;3*1-4-9(2,3)8-5-6-10-7-8;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;7*1-2/h4-8H,1-3H3;3*4-7H,1-3H3;5-7,10H,4H2,1-3H3;2*5-7H,4H2,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3,(H,8,9);7*1-2H3
InChIKeyIEDBKEJURFZFCH-UHFFFAOYSA-N
MW1568.68 g/mol
LogP33.74
Rot. Bonds6

About tert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene

tert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene (PubChem CID 165000398) has the molecular formula C101H174N6O2S2 and a molecular weight of 1568.68 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene.

Molecular Properties

Compound Nametert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene
PubChem CID165000398
Molecular FormulaC101H174N6O2S2
Molecular Weight1568.68 g/mol
Exact Mass1567.31
IUPAC Nametert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccncc1.CC(C)(C)c1ncc[nH]1.CCC(C)(C)c1cc[nH]c1.CCC(C)(C)c1ccoc1.CCC(C)(C)c1ccsc1
InChIInChI=1S/C10H14.3C9H13N.C9H15N.C9H14O.C9H14S.C8H12O.C8H12S.C7H12N2.7C2H6/c1-10(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;1-9(2,3)8-6-4-5-7-10-8;3*1-4-9(2,3)8-5-6-10-7-8;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;7*1-2/h4-8H,1-3H3;3*4-7H,1-3H3;5-7,10H,4H2,1-3H3;2*5-7H,4H2,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3,(H,8,9);7*1-2H3
InChIKeyIEDBKEJURFZFCH-UHFFFAOYSA-N
XLogP33.74
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001568.68
LogP ≤ 533.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene?
The IUPAC name of tert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene (CID 165000398) is tert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene.
What is the SMILES notation for tert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene?
The canonical SMILES for tert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene is CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccncc1.CC(C)(C)c1ncc[nH]1.CCC(C)(C)c1cc[nH]c1.CCC(C)(C)c1ccoc1.CCC(C)(C)c1ccsc1.
What is the InChIKey of tert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene?
The InChIKey is IEDBKEJURFZFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.3C9H13N.C9H15N.C9H14O.C9H14S.C8H12O.C8H12S.C7H12N2.7C2H6/c1-10(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;1-9(2,3)8-6-4-5-7-10-8;3*1-4-9(2,3)8-5-6-10-7-8;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;7*1-2/h4-8H,1-3H3;3*4-7H,1-3H3;5-7,10H,4H2,1-3H3;2*5-7H,4H2,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3,(H,8,9);7*1-2H3.
What are the key properties of tert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene?
tert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene has a molecular weight of 1568.68 g/mol, XLogP of 33.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;ethane;3-(2-methylbutan-2-yl)furan;3-(2-methylbutan-2-yl)-1H-pyrrole;3-(2-methylbutan-2-yl)thiophene is sourced from PubChem (CID 165000398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).