cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole)

C226H471N47O6S7 — CID 161256786

About cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole)

cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole) (PubChem CID 161256786) has the molecular formula C226H471N47O6S7 and a molecular weight of 4168.05 g/mol. Its IUPAC name is cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole).

Molecular Properties

• Compound Name: cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole)
• PubChem CID: 161256786
• Molecular Formula: C226H471N47O6S7
• Molecular Weight: 4168.05 g/mol
• Exact Mass: 4164.60
• IUPAC Name: cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole)
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.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)c1ccccc1.CC(C)c1cccnn1.CC(C)c1ccncc1.CC(C)c1ccnnc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1ncccn1.c1c[nH]cn1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cn[nH]n1.c1cnoc1.c1cnon1.c1cnsc1.c1cnsn1.c1cocn1.c1conn1.c1cscn1.c1csnn1.c1nc[nH]n1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nnco1.c1nncs1
• InChI: InChI=1S/C9H12.C8H11N.5C7H10N2.C4H4S.19C4H10.2C3H4N2.2C3H3NO.2C3H3NS.4C2H3N3.4C2H2N2O.4C2H2N2S.26C2H6/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7;1-2-4-5-3-1;19*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1;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;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-5-4-3-1;1-2-4-5-3-1;26*1-2/h3-8H,1-2H3;3-7H,1-2H3;5*3-6H,1-2H3;1-4H;19*4H,1-3H3;2*1-3H,(H,4,5);4*1-3H;4*1-2H,(H,3,4,5);8*1-2H;26*1-2H3
• InChIKey: VCAIUFREIPPCPO-UHFFFAOYSA-N
• XLogP: 79.13
• TPSA: 702.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 54
• Rotatable Bonds: 7
• Heavy Atoms: 286
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4168.05
LogP ≤ 5	79.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	54

Frequently Asked Questions

What is the IUPAC name of cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole)?

The IUPAC name of cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole) (CID 161256786) is cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole).

What is the SMILES notation for cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole)?

The canonical SMILES for cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.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)c1ccccc1.CC(C)c1cccnn1.CC(C)c1ccncc1.CC(C)c1ccnnc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1ncccn1.c1c[nH]cn1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cn[nH]n1.c1cnoc1.c1cnon1.c1cnsc1.c1cnsn1.c1cocn1.c1conn1.c1cscn1.c1csnn1.c1nc[nH]n1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nnco1.c1nncs1.

What is the InChIKey of cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole)?

The InChIKey is VCAIUFREIPPCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H11N.5C7H10N2.C4H4S.19C4H10.2C3H4N2.2C3H3NO.2C3H3NS.4C2H3N3.4C2H2N2O.4C2H2N2S.26C2H6/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7;1-2-4-5-3-1;19*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1;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;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-5-4-3-1;1-2-4-5-3-1;26*1-2/h3-8H,1-2H3;3-7H,1-2H3;5*3-6H,1-2H3;1-4H;19*4H,1-3H3;2*1-3H,(H,4,5);4*1-3H;4*1-2H,(H,3,4,5);8*1-2H;26*1-2H3.

What are the key properties of cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole)?

cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole) has a molecular weight of 4168.05 g/mol, XLogP of 79.13, 7 rotatable bonds, 6 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;ethane;1H-imidazole;nonadecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);bis(2H-triazole) is sourced from PubChem (CID 161256786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).