hexakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole

C52H98N18O4S4 — CID 158240532

About hexakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole

hexakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole (PubChem CID 158240532) has the molecular formula C52H98N18O4S4 and a molecular weight of 1167.75 g/mol. Its IUPAC name is hexakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole.

Molecular Properties

• Compound Name: hexakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole
• PubChem CID: 158240532
• Molecular Formula: C52H98N18O4S4
• Molecular Weight: 1167.75 g/mol
• Exact Mass: 1166.69
• IUPAC Name: hexakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;thiadiazole;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)c1cnon1.CC(C)c1cnsn1.CC(C)c1nnns1.c1cn[nH]c1.c1cnoc1.c1cocn1.c1conn1.c1csnn1.c1nnsn1
• InChI: InChI=1S/C5H8N2O.C5H8N2S.C4H7N3S.6C4H10.C3H4N2.2C3H3NO.C2H2N2O.C2H2N2S.CHN3S/c2*1-4(2)5-3-6-8-7-5;1-3(2)4-5-6-7-8-4;6*1-4(2)3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-4-3-1;1-2-4-5-3-1/h2*3-4H,1-2H3;3H,1-2H3;6*4H,1-3H3;1-3H,(H,4,5);2*1-3H;2*1-2H;1H
• InChIKey: GFMFUVWNYAMFSX-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 287.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.75
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

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

The IUPAC name of hexakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole (CID 158240532) is hexakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole.

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

The canonical SMILES for hexakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;thiadiazole;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)c1cnon1.CC(C)c1cnsn1.CC(C)c1nnns1.c1cn[nH]c1.c1cnoc1.c1cocn1.c1conn1.c1csnn1.c1nnsn1.

What is the InChIKey of hexakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole?

The InChIKey is GFMFUVWNYAMFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O.C5H8N2S.C4H7N3S.6C4H10.C3H4N2.2C3H3NO.C2H2N2O.C2H2N2S.CHN3S/c2*1-4(2)5-3-6-8-7-5;1-3(2)4-5-6-7-8-4;6*1-4(2)3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-4-3-1;1-2-4-5-3-1/h2*3-4H,1-2H3;3H,1-2H3;6*4H,1-3H3;1-3H,(H,4,5);2*1-3H;2*1-2H;1H.

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

hexakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole has a molecular weight of 1167.75 g/mol, XLogP of 16.18, 3 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole is sourced from PubChem (CID 158240532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).