2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane

C99H184N12S2 — CID 158421943

IUPAC2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1cc[nH]c1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1ncc[nH]1
InChIInChI=1S/3C9H13N.C8H13N.2C8H12S.4C7H12N2.10C2H6/c1-9(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;2*1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;2*1-7(2,3)6-4-5-8-9-6;10*1-2/h3*4-7H,1-3H3;4-6,9H,1-3H3;2*4-6H,1-3H3;4*4-5H,1-3H3,(H,8,9);10*1-2H3
InChIKeyHAPACNSKMAHOPI-UHFFFAOYSA-N
MW1606.78 g/mol
LogP32.63
Rot. Bonds

About 2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane

2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane (PubChem CID 158421943) has the molecular formula C99H184N12S2 and a molecular weight of 1606.78 g/mol. Its IUPAC name is 2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane.

Molecular Properties

Compound Name2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane
PubChem CID158421943
Molecular FormulaC99H184N12S2
Molecular Weight1606.78 g/mol
Exact Mass1605.42
IUPAC Name2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1cc[nH]c1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1ncc[nH]1
InChIInChI=1S/3C9H13N.C8H13N.2C8H12S.4C7H12N2.10C2H6/c1-9(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;2*1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;2*1-7(2,3)6-4-5-8-9-6;10*1-2/h3*4-7H,1-3H3;4-6,9H,1-3H3;2*4-6H,1-3H3;4*4-5H,1-3H3,(H,8,9);10*1-2H3
InChIKeyHAPACNSKMAHOPI-UHFFFAOYSA-N
XLogP32.63
TPSA169.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001606.78
LogP ≤ 532.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane?
The IUPAC name of 2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane (CID 158421943) is 2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane.
What is the SMILES notation for 2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane?
The canonical SMILES for 2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1cc[nH]c1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1ncc[nH]1.
What is the InChIKey of 2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane?
The InChIKey is HAPACNSKMAHOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H13N.C8H13N.2C8H12S.4C7H12N2.10C2H6/c1-9(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;2*1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;2*1-7(2,3)6-4-5-8-9-6;10*1-2/h3*4-7H,1-3H3;4-6,9H,1-3H3;2*4-6H,1-3H3;4*4-5H,1-3H3,(H,8,9);10*1-2H3.
What are the key properties of 2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane?
2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane has a molecular weight of 1606.78 g/mol, XLogP of 32.63, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;ethane is sourced from PubChem (CID 158421943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).