hexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole

C47H92N10O2S — CID 164959076

IUPAChexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole
SMILESCC(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.c1cn[nH]c1.c1cn[nH]n1.c1cnoc1.c1cocn1.c1cscn1
InChIInChI=1S/6C5H12.2C3H4N2.2C3H3NO.C3H3NS.C2H3N3/c6*1-5(2,3)4;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h6*1-4H3;2*1-3H,(H,4,5);3*1-3H;1-2H,(H,3,4,5)
InChIKeyBOOUMBBCSPQYJP-UHFFFAOYSA-N
MW861.39 g/mol
LogP15.43
Rot. Bonds

About hexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole

hexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole (PubChem CID 164959076) has the molecular formula C47H92N10O2S and a molecular weight of 861.39 g/mol. Its IUPAC name is hexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole.

Molecular Properties

Compound Namehexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole
PubChem CID164959076
Molecular FormulaC47H92N10O2S
Molecular Weight861.39 g/mol
Exact Mass860.71
IUPAC Namehexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole
SMILESCC(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.c1cn[nH]c1.c1cn[nH]n1.c1cnoc1.c1cocn1.c1cscn1
InChIInChI=1S/6C5H12.2C3H4N2.2C3H3NO.C3H3NS.C2H3N3/c6*1-5(2,3)4;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h6*1-4H3;2*1-3H,(H,4,5);3*1-3H;1-2H,(H,3,4,5)
InChIKeyBOOUMBBCSPQYJP-UHFFFAOYSA-N
XLogP15.43
TPSA163.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.39
LogP ≤ 515.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole
CID 66973871
2-[2-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3,4-thiadiazol-1-yl]-1,3-oxazole
CID 141099587
4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole
CID 141137270
ethane;1H-imidazole;tridecakis(2-methylpropane);1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157062258
5-methyl-1H-imidazole;3-methyl-1,2,4-oxadiazole;4-methyloxadiazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;4-methyl-1H-pyrazole;3-methyl-1,2,4-thiadiazole;4-methylthiadiazole;4-methyl-1,2-thiazole;4-methyl-1,3-thiazole;5-methyl-1H-1,2,4-triazole
CID 157114843
1-tert-butyl-1,2,4-triazole;1,5-dihydropyrazol-4-one;2,4-dihydropyrrol-3-one;1,3-dimethylimidazol-2-one;2,2-dimethylpropane;2,4-dimethyl-1,2,4-triazol-3-one;ethane;1-methylimidazole;1-methyl-4H-imidazol-5-one;hexadecakis(2-methylpropane);1-methyl-3-propan-2-ylimidazolidin-2-one;bis(1-methyl-3-propan-2-ylimidazol-2-one);1-methylpyrazole;2-methyl-4H-pyrazol-3-one;1-methyl-1,2,4-triazole;2-methyltriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-ylimidazole;1-propan-2-yl-4H-imidazol-5-one;1-propan-2-ylpyrazole;2-propan-2-yl-4H-pyrazol-3-one;1,3,4-thiadiazole;bis(1,3-thiazole)
CID 157184570
methane;pentakis(2-methylpropane);1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;1H-1,2,4-triazole
CID 157192021
5-methyl-1H-imidazole;3-methyl-1,2,4-oxadiazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;3-methyl-1,2,4-thiadiazole;4-methyl-1,2-thiazole;4-methyl-1,3-thiazole
CID 157203556
1H-imidazole;oxadiazole;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;thiadiazole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;tris(1H-1,2,4-triazole);bis(2H-triazole)
CID 157414668
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
ethane;1H-imidazole;pentadecakis(2-methylpropane);1-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yloxadiazole;5-propan-2-yloxatriazole;4-propan-2-ylthiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;bis(1H-1,2,4-triazole);2H-triazole
CID 157702450
ethane;1H-imidazole;henicosakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(2H-tetrazole);thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;1,2-thiazole;1,3-thiazole;bis(1H-1,2,4-triazole);2H-triazole
CID 157857228

Frequently Asked Questions

What is the IUPAC name of hexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole?
The IUPAC name of hexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole (CID 164959076) is hexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole.
What is the SMILES notation for hexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole?
The canonical SMILES for hexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole is 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.c1cn[nH]c1.c1cn[nH]n1.c1cnoc1.c1cocn1.c1cscn1.
What is the InChIKey of hexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole?
The InChIKey is BOOUMBBCSPQYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/6C5H12.2C3H4N2.2C3H3NO.C3H3NS.C2H3N3/c6*1-5(2,3)4;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h6*1-4H3;2*1-3H,(H,4,5);3*1-3H;1-2H,(H,3,4,5).
What are the key properties of hexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole?
hexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole has a molecular weight of 861.39 g/mol, XLogP of 15.43, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2,2-dimethylpropane);1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole is sourced from PubChem (CID 164959076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).