ethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole

C99H209N19O4S3 — CID 158391702

IUPACethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1conn1.c1csnn1.c1ncon1.c1ncsn1.c1nnco1
InChIInChI=1S/C5H5N.3C4H4N2.11C4H10.C3H3NO.C3H3NS.3C2H2N2O.2C2H2N2S.11C2H6/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;11*1-4(2)3;2*1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-5-4-3-1;1-3-2-5-4-1;1-2-5-4-3-1;11*1-2/h1-5H;3*1-4H;11*4H,1-3H3;2*1-3H;5*1-2H;11*1-2H3
InChIKeyGXARCMQXHQOYQB-UHFFFAOYSA-N
MW1826.09 g/mol
LogP35.19
Rot. Bonds

About ethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole

ethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole (PubChem CID 158391702) has the molecular formula C99H209N19O4S3 and a molecular weight of 1826.09 g/mol. Its IUPAC name is ethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole.

Molecular Properties

Compound Nameethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole
PubChem CID158391702
Molecular FormulaC99H209N19O4S3
Molecular Weight1826.09 g/mol
Exact Mass1824.59
IUPAC Nameethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1conn1.c1csnn1.c1ncon1.c1ncsn1.c1nnco1
InChIInChI=1S/C5H5N.3C4H4N2.11C4H10.C3H3NO.C3H3NS.3C2H2N2O.2C2H2N2S.11C2H6/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;11*1-4(2)3;2*1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-5-4-3-1;1-3-2-5-4-1;1-2-5-4-3-1;11*1-2/h1-5H;3*1-4H;11*4H,1-3H3;2*1-3H;5*1-2H;11*1-2H3
InChIKeyGXARCMQXHQOYQB-UHFFFAOYSA-N
XLogP35.19
TPSA297.47 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001826.09
LogP ≤ 535.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze ethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole with MolForge

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Related Compounds

2,2-Dimethylpropane;ethane;nonakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2-thiazole
CID 157105346
CID 157190076
CID 157190076
1,3-Dimethylimidazol-1-ium;1,2-dimethylpyrazol-2-ium;1,4-dimethyl-1,3,5-triazin-1-ium;1,4-dimethyl-1,2,4-triazol-4-ium;ethane;methane;2-methyl-1,2-oxazol-2-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyrazin-1-ium;bis(1-methylpyridazin-1-ium);1-methylpyridin-1-ium;1-methylpyrimidin-1-ium;2-methyl-1,2-thiazol-2-ium;3-methyl-1,3-thiazol-3-ium;1-methyl-1,3,5-triazin-1-ium
CID 157326610
benzene;1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 157340385
1,3-Dimethylimidazol-1-ium;1,2-dimethylpyrazol-2-ium;1,4-dimethyl-1,3,5-triazin-1-ium;1,4-dimethyl-1,2,4-triazol-4-ium;ethane;2-methyl-1,2-oxazol-2-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyrazin-1-ium;bis(1-methylpyridazin-1-ium);1-methylpyridin-1-ium;1-methylpyrimidin-1-ium;2-methyl-1,2-thiazol-2-ium;3-methyl-1,3-thiazol-3-ium;1-methyl-1,3,5-triazin-1-ium
CID 157415543
bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole
CID 157482186
1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157483820
benzene;1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157565955
CID 157777750
CID 157777750
1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 158085977
1H-imidazole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;tetrazine;1,2,3,5-tetrazine;1,2,4,5-tetrazine;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;bis(1H-1,2,4-triazole);bis(2H-triazole)
CID 158125290
1-tert-butylpyrrole;bis(2,2-dimethylpropane);ethane;2-methylidene-3H-pyridine;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyridin-2-one;1-methylpyrimidin-2-one;1-methylpyrrole;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;1,2-oxazole;1,3-oxazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;pyridine;pyrimidine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1,3,5-triazine
CID 158205214

Frequently Asked Questions

What is the IUPAC name of ethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole?
The IUPAC name of ethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole (CID 158391702) is ethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole.
What is the SMILES notation for ethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole?
The canonical SMILES for ethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1conn1.c1csnn1.c1ncon1.c1ncsn1.c1nnco1.
What is the InChIKey of ethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole?
The InChIKey is GXARCMQXHQOYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.3C4H4N2.11C4H10.C3H3NO.C3H3NS.3C2H2N2O.2C2H2N2S.11C2H6/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;11*1-4(2)3;2*1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-5-4-3-1;1-3-2-5-4-1;1-2-5-4-3-1;11*1-2/h1-5H;3*1-4H;11*4H,1-3H3;2*1-3H;5*1-2H;11*1-2H3.
What are the key properties of ethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole?
ethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole has a molecular weight of 1826.09 g/mol, XLogP of 35.19, 0 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;undecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2-thiazole is sourced from PubChem (CID 158391702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).