heptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine

C52H98N14O3S3 — CID 158003324

IUPACheptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1cnsn1.c1cn[nH]c1.c1cnoc1.c1cnsc1.c1cocn1.c1conn1.c1csnn1.c1ncncn1
InChIInChI=1S/C5H8N2S.7C4H10.C3H3N3.C3H4N2.2C3H3NO.C3H3NS.C2H2N2O.C2H2N2S/c1-4(2)5-3-6-8-7-5;7*1-4(2)3;1-4-2-6-3-5-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;2*1-2-5-4-3-1/h3-4H,1-2H3;7*4H,1-3H3;1-3H;1-3H,(H,4,5);3*1-3H;2*1-2H
InChIKeyFDZLDEPYHOSBDK-UHFFFAOYSA-N
MW1063.65 g/mol
LogP16.68
Rot. Bonds1

About heptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine

heptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine (PubChem CID 158003324) has the molecular formula C52H98N14O3S3 and a molecular weight of 1063.65 g/mol. Its IUPAC name is heptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine.

Molecular Properties

Compound Nameheptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine
PubChem CID158003324
Molecular FormulaC52H98N14O3S3
Molecular Weight1063.65 g/mol
Exact Mass1062.71
IUPAC Nameheptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1cnsn1.c1cn[nH]c1.c1cnoc1.c1cnsc1.c1cocn1.c1conn1.c1csnn1.c1ncncn1
InChIInChI=1S/C5H8N2S.7C4H10.C3H3N3.C3H4N2.2C3H3NO.C3H3NS.C2H2N2O.C2H2N2S/c1-4(2)5-3-6-8-7-5;7*1-4(2)3;1-4-2-6-3-5-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;2*1-2-5-4-3-1/h3-4H,1-2H3;7*4H,1-3H3;1-3H;1-3H,(H,4,5);3*1-3H;2*1-2H
InChIKeyFDZLDEPYHOSBDK-UHFFFAOYSA-N
XLogP16.68
TPSA222.78 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds1
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.65
LogP ≤ 516.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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Related Compounds

octakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;thiadiazole;1,2,3,5-thiatriazole
CID 157215330
ethane;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;bis(5-methyl-1H-pyrazole);4-methyl-2H-pyrrole;3-methyl-1,2-thiazole;4-methyl-1,2-thiazole;5-methyl-1,2-thiazole;3-methyl-1,2,4-triazine
CID 157517728
heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole;1H-1,2,4-triazole
CID 157658332
hexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole
CID 157667290
heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;1H-pyrazole;1,2,3,5-thiatriazole;1H-1,2,4-triazole
CID 157678344
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
heptakis(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;1,2-thiazole
CID 157844999
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
1H-imidazole;bis(1,2-oxazole);1,3-oxazole;bis(1H-pyrazole);bis(1,2-thiazole);bis(1,3-thiazole)
CID 158423438
methane;heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole
CID 158461470
decakis(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;thiadiazole;1,2,5-thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole
CID 158530772
heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole
CID 158575620

Frequently Asked Questions

What is the IUPAC name of heptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine?
The IUPAC name of heptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine (CID 158003324) is heptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine.
What is the SMILES notation for heptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine?
The canonical SMILES for heptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1cnsn1.c1cn[nH]c1.c1cnoc1.c1cnsc1.c1cocn1.c1conn1.c1csnn1.c1ncncn1.
What is the InChIKey of heptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine?
The InChIKey is FDZLDEPYHOSBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2S.7C4H10.C3H3N3.C3H4N2.2C3H3NO.C3H3NS.C2H2N2O.C2H2N2S/c1-4(2)5-3-6-8-7-5;7*1-4(2)3;1-4-2-6-3-5-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;2*1-2-5-4-3-1/h3-4H,1-2H3;7*4H,1-3H3;1-3H;1-3H,(H,4,5);3*1-3H;2*1-2H.
What are the key properties of heptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine?
heptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine has a molecular weight of 1063.65 g/mol, XLogP of 16.68, 1 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(2-methylpropane);oxadiazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2-thiazole;1,3,5-triazine is sourced from PubChem (CID 158003324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).