heptakis(2-methylpropane);oxadiazole;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole

C51H100N20O6S2 — CID 158773230

About heptakis(2-methylpropane);oxadiazole;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole

heptakis(2-methylpropane);oxadiazole;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole (PubChem CID 158773230) has the molecular formula C51H100N20O6S2 and a molecular weight of 1153.63 g/mol. Its IUPAC name is heptakis(2-methylpropane);oxadiazole;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole.

Molecular Properties

• Compound Name: heptakis(2-methylpropane);oxadiazole;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole
• PubChem CID: 158773230
• Molecular Formula: C51H100N20O6S2
• Molecular Weight: 1153.63 g/mol
• Exact Mass: 1152.76
• IUPAC Name: heptakis(2-methylpropane);oxadiazole;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole
• SMILES: CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nnno1.CC(C)c1nnns1.c1cn[nH]c1.c1cnoc1.c1cnon1.c1cocn1.c1conn1.c1nnon1.c1nnsn1
• InChI: InChI=1S/C4H7N3O.C4H7N3S.7C4H10.C3H4N2.2C3H3NO.2C2H2N2O.CHN3O.CHN3S/c2*1-3(2)4-5-6-7-8-4;7*1-4(2)3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-4-3-1;3*1-2-4-5-3-1/h2*3H,1-2H3;7*4H,1-3H3;1-3H,(H,4,5);2*1-3H;2*1-2H;2*1H
• InChIKey: IQDILHSQTDSKQG-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 339.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 2
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.63
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of heptakis(2-methylpropane);oxadiazole;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole?

The IUPAC name of heptakis(2-methylpropane);oxadiazole;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole (CID 158773230) is heptakis(2-methylpropane);oxadiazole;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole.

What is the SMILES notation for heptakis(2-methylpropane);oxadiazole;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole?

The canonical SMILES for heptakis(2-methylpropane);oxadiazole;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nnno1.CC(C)c1nnns1.c1cn[nH]c1.c1cnoc1.c1cnon1.c1cocn1.c1conn1.c1nnon1.c1nnsn1.

What is the InChIKey of heptakis(2-methylpropane);oxadiazole;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole?

The InChIKey is IQDILHSQTDSKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O.C4H7N3S.7C4H10.C3H4N2.2C3H3NO.2C2H2N2O.CHN3O.CHN3S/c2*1-3(2)4-5-6-7-8-4;7*1-4(2)3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-4-3-1;3*1-2-4-5-3-1/h2*3H,1-2H3;7*4H,1-3H3;1-3H,(H,4,5);2*1-3H;2*1-2H;2*1H.

What are the key properties of heptakis(2-methylpropane);oxadiazole;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole?

heptakis(2-methylpropane);oxadiazole;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole has a molecular weight of 1153.63 g/mol, XLogP of 14.58, 2 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for heptakis(2-methylpropane);oxadiazole;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole is sourced from PubChem (CID 158773230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).