dodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene

C86H186N6O2S2 — CID 161442023

IUPACdodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene
SMILESC.C.C.C.C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1c[nH]cn1.c1ccncc1.c1ccsc1.c1cnoc1.c1cocn1.c1cscn1
InChIInChI=1S/C5H5N.12C5H12.C4H4S.C3H4N2.2C3H3NO.C3H3NS.5CH4/c1-2-4-6-5-3-1;12*1-5(2,3)4;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;;;;;/h1-5H;12*1-4H3;1-4H;1-3H,(H,4,5);3*1-3H;5*1H4
InChIKeyVZJZTUFBPGUHDF-UHFFFAOYSA-N
MW1400.61 g/mol
LogP33.54
Rot. Bonds

About dodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene

dodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene (PubChem CID 161442023) has the molecular formula C86H186N6O2S2 and a molecular weight of 1400.61 g/mol. Its IUPAC name is dodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene.

Molecular Properties

Compound Namedodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene
PubChem CID161442023
Molecular FormulaC86H186N6O2S2
Molecular Weight1400.61 g/mol
Exact Mass1399.41
IUPAC Namedodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene
SMILESC.C.C.C.C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1c[nH]cn1.c1ccncc1.c1ccsc1.c1cnoc1.c1cocn1.c1cscn1
InChIInChI=1S/C5H5N.12C5H12.C4H4S.C3H4N2.2C3H3NO.C3H3NS.5CH4/c1-2-4-6-5-3-1;12*1-5(2,3)4;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;;;;;/h1-5H;12*1-4H3;1-4H;1-3H,(H,4,5);3*1-3H;5*1H4
InChIKeyVZJZTUFBPGUHDF-UHFFFAOYSA-N
XLogP33.54
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001400.61
LogP ≤ 533.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)pyrazol-1-yl]-1,3-oxazole
CID 140970264
benzene;1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 157340385
3,5-dimethyl-1,2,4-oxadiazole;3,5-dimethyl-1,2,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole;ethane;1-methylimidazole;5-methyl-1H-imidazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;2-methylpyridine;4-methyl-1,2-thiazole;4-methyl-1,3-thiazole;4-methyl-1,2,4-triazole
CID 157415707
1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157483820
benzene;1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157565955
2,2-dimethylpropane;nonakis(2-methylpropane);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 157616239
1H-imidazole;1,2-oxazole;1,3-oxazole;propane;pyridine;1,3-thiazole;thiophene
CID 158040610
1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 158085977
Decakis(2,2-dimethylpropane);1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene
CID 158350317
ethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene
CID 158350647
methane;2-propan-2-yl-1H-imidazole;4-propan-2-yl-2H-imidazole;tris(5-propan-2-yl-1H-imidazole);5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-yl-1H-pyrrole;bis(4-propan-2-yl-2H-pyrrole);tris(5-propan-2-yl-2H-pyrrole);5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
CID 158789481
ethane;5-methyl-1H-imidazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;4-methyl-1,2-thiazole;5-methyl-1,3-thiazole
CID 158897466

Frequently Asked Questions

What is the IUPAC name of dodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene?
The IUPAC name of dodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene (CID 161442023) is dodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene.
What is the SMILES notation for dodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene?
The canonical SMILES for dodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene is C.C.C.C.C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1c[nH]cn1.c1ccncc1.c1ccsc1.c1cnoc1.c1cocn1.c1cscn1.
What is the InChIKey of dodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene?
The InChIKey is VZJZTUFBPGUHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.12C5H12.C4H4S.C3H4N2.2C3H3NO.C3H3NS.5CH4/c1-2-4-6-5-3-1;12*1-5(2,3)4;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;;;;;/h1-5H;12*1-4H3;1-4H;1-3H,(H,4,5);3*1-3H;5*1H4.
What are the key properties of dodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene?
dodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene has a molecular weight of 1400.61 g/mol, XLogP of 33.54, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis(2,2-dimethylpropane);1H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene is sourced from PubChem (CID 161442023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).