3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole

C94H156N18OS2 — CID 158595258

About 3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole

3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole (PubChem CID 158595258) has the molecular formula C94H156N18OS2 and a molecular weight of 1618.54 g/mol. Its IUPAC name is 3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole.

Molecular Properties

• Compound Name: 3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole
• PubChem CID: 158595258
• Molecular Formula: C94H156N18OS2
• Molecular Weight: 1618.54 g/mol
• Exact Mass: 1617.22
• IUPAC Name: 3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole
• SMILES: C1=CN=CC1.C1=NCc2ccccc21.C1=NCc2ncncc21.C1=NCc2ncncc21.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1nncs1.c1c[nH]cn1.c1cncnc1.c1cnoc1.c1cnsc1
• InChI: InChI=1S/C11H14N2.C8H7N.2C6H5N3.C6H10N2S.8C5H12.C4H4N2.C4H5N.C3H4N2.C3H3NO.C3H3NS/c1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-2-4-8-6-9-5-7(8)3-1;2*1-5-2-8-4-9-6(5)3-7-1;1-6(2,3)5-8-7-4-9-5;8*1-5(2,3)4;1-2-5-4-6-3-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h4-7H,1-3H3,(H,12,13);1-5H,6H2;2*1-2,4H,3H2;4H,1-3H3;8*1-4H3;1-4H;1,3-4H,2H2;1-3H,(H,4,5);2*1-3H
• InChIKey: HUYIGWNBODQIEO-UHFFFAOYSA-N
• XLogP: 27.23
• TPSA: 248.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1618.54
LogP ≤ 5	27.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole?

The IUPAC name of 3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole (CID 158595258) is 3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole.

What is the SMILES notation for 3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole?

The canonical SMILES for 3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole is C1=CN=CC1.C1=NCc2ccccc21.C1=NCc2ncncc21.C1=NCc2ncncc21.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1nncs1.c1c[nH]cn1.c1cncnc1.c1cnoc1.c1cnsc1.

What is the InChIKey of 3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole?

The InChIKey is HUYIGWNBODQIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.C8H7N.2C6H5N3.C6H10N2S.8C5H12.C4H4N2.C4H5N.C3H4N2.C3H3NO.C3H3NS/c1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-2-4-8-6-9-5-7(8)3-1;2*1-5-2-8-4-9-6(5)3-7-1;1-6(2,3)5-8-7-4-9-5;8*1-5(2,3)4;1-2-5-4-6-3-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h4-7H,1-3H3,(H,12,13);1-5H,6H2;2*1-2,4H,3H2;4H,1-3H3;8*1-4H3;1-4H;1,3-4H,2H2;1-3H,(H,4,5);2*1-3H.

What are the key properties of 3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole?

3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole has a molecular weight of 1618.54 g/mol, XLogP of 27.23, 0 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole is sourced from PubChem (CID 158595258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).