furan;heptakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole

C48H91N9O4S2 — CID 159207304

About furan;heptakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole

furan;heptakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole (PubChem CID 159207304) has the molecular formula C48H91N9O4S2 and a molecular weight of 922.45 g/mol. Its IUPAC name is furan;heptakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole.

Molecular Properties

• Compound Name: furan;heptakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole
• PubChem CID: 159207304
• Molecular Formula: C48H91N9O4S2
• Molecular Weight: 922.45 g/mol
• Exact Mass: 921.66
• IUPAC Name: furan;heptakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole
• SMILES: CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccoc1.c1cn[nH]c1.c1cnoc1.c1cocn1.c1cscn1.c1ncon1.c1nncs1
• InChI: InChI=1S/C4H4O.7C4H10.C3H4N2.2C3H3NO.C3H3NS.C2H2N2O.C2H2N2S/c1-2-4-5-3-1;7*1-4(2)3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;1-3-4-2-5-1/h1-4H;7*4H,1-3H3;1-3H,(H,4,5);3*1-3H;2*1-2H
• InChIKey: KQAUOAUVLWNCTK-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 171.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.45
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of furan;heptakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole?

The IUPAC name of furan;heptakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole (CID 159207304) is furan;heptakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole.

What is the SMILES notation for furan;heptakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole?

The canonical SMILES for furan;heptakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccoc1.c1cn[nH]c1.c1cnoc1.c1cocn1.c1cscn1.c1ncon1.c1nncs1.

What is the InChIKey of furan;heptakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole?

The InChIKey is KQAUOAUVLWNCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O.7C4H10.C3H4N2.2C3H3NO.C3H3NS.C2H2N2O.C2H2N2S/c1-2-4-5-3-1;7*1-4(2)3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;1-3-4-2-5-1/h1-4H;7*4H,1-3H3;1-3H,(H,4,5);3*1-3H;2*1-2H.

What are the key properties of furan;heptakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole?

furan;heptakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole has a molecular weight of 922.45 g/mol, XLogP of 16.43, 0 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for furan;heptakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole is sourced from PubChem (CID 159207304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).