cumene;methane;1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1H-benzimidazole);bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylpyrazine;tetrakis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;tris(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine)

C231H299N39O2S5 — CID 160848703

About cumene;methane;1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1H-benzimidazole);bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylpyrazine;tetrakis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;tris(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine)

cumene;methane;1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1H-benzimidazole);bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylpyrazine;tetrakis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;tris(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine) (PubChem CID 160848703) has the molecular formula C231H299N39O2S5 and a molecular weight of 3814.54 g/mol. Its IUPAC name is cumene;methane;1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1H-benzimidazole);bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylpyrazine;tetrakis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;tris(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine).

Molecular Properties

• Compound Name: cumene;methane;1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1H-benzimidazole);bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylpyrazine;tetrakis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;tris(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine)
• PubChem CID: 160848703
• Molecular Formula: C231H299N39O2S5
• Molecular Weight: 3814.54 g/mol
• Exact Mass: 3811.31
• IUPAC Name: cumene;methane;1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1H-benzimidazole);bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylpyrazine;tetrakis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;tris(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine)
• SMILES: C.C.C.C.C.CC(C)c1cc2cccnc2o1.CC(C)c1ccc2ccccc2n1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1cn2ccccc2n1.CC(C)c1cn2ncccc2n1.CC(C)c1cnccn1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2n1C.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2cccnc2s1.CC(C)c1nc2cccnc2s1.CC(C)c1nc2cccnc2s1.CC(C)c1nc2ccncc2[nH]1.CC(C)c1nc2ncccc2[nH]1.CC(C)c1ncccn1
• InChI: InChI=1S/C12H13N.C11H14N2.3C10H12N2.2C10H11NO.2C10H11NS.3C9H11N3.3C9H10N2S.C9H12.7C8H11N.2C7H10N2.5CH4/c1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-8(2)11-12-9-6-4-5-7-10(9)13(11)3;1-8(2)9-7-12-6-4-3-5-10(12)11-9;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)9-6-8-4-3-5-11-10(8)12-9;3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-7(2)8-6-12-9(11-8)4-3-5-10-12;4*1-6(2)8-11-7-4-3-5-10-9(7)12-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;2*1-7(2)8-4-3-5-9-6-8;4*1-7(2)8-5-3-4-6-9-8;1-6(2)7-5-8-3-4-9-7;1-6(2)7-8-4-3-5-9-7;;;;;/h3-9H,1-2H3;4-8H,1-3H3;3-8H,1-2H3;2*3-7H,1-2H3,(H,11,12);4*3-7H,1-2H3;3-6H,1-2H3,(H,11,12);3-7H,1-2H3;3-6H,1-2H3,(H,10,11,12);3*3-6H,1-2H3;3-8H,1-2H3;7*3-7H,1-2H3;2*3-6H,1-2H3;5*1H4
• InChIKey: SIZBINCQYWEWQN-UHFFFAOYSA-N
• XLogP: 65.71
• TPSA: 515.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 42
• Rotatable Bonds: 25
• Heavy Atoms: 277
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3814.54
LogP ≤ 5	65.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of cumene;methane;1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1H-benzimidazole);bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylpyrazine;tetrakis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;tris(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine)?

The IUPAC name of cumene;methane;1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1H-benzimidazole);bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylpyrazine;tetrakis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;tris(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine) (CID 160848703) is cumene;methane;1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1H-benzimidazole);bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylpyrazine;tetrakis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;tris(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine).

What is the SMILES notation for cumene;methane;1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1H-benzimidazole);bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylpyrazine;tetrakis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;tris(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine)?

The canonical SMILES for cumene;methane;1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1H-benzimidazole);bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylpyrazine;tetrakis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;tris(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine) is C.C.C.C.C.CC(C)c1cc2cccnc2o1.CC(C)c1ccc2ccccc2n1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1cn2ccccc2n1.CC(C)c1cn2ncccc2n1.CC(C)c1cnccn1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2n1C.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2cccnc2s1.CC(C)c1nc2cccnc2s1.CC(C)c1nc2cccnc2s1.CC(C)c1nc2ccncc2[nH]1.CC(C)c1nc2ncccc2[nH]1.CC(C)c1ncccn1.

What is the InChIKey of cumene;methane;1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1H-benzimidazole);bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylpyrazine;tetrakis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;tris(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine)?

The InChIKey is SIZBINCQYWEWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C11H14N2.3C10H12N2.2C10H11NO.2C10H11NS.3C9H11N3.3C9H10N2S.C9H12.7C8H11N.2C7H10N2.5CH4/c1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-8(2)11-12-9-6-4-5-7-10(9)13(11)3;1-8(2)9-7-12-6-4-3-5-10(12)11-9;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)9-6-8-4-3-5-11-10(8)12-9;3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)9-11-7-3-4-10-5-8(7)12-9;1-7(2)8-6-12-9(11-8)4-3-5-10-12;4*1-6(2)8-11-7-4-3-5-10-9(7)12-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;2*1-7(2)8-4-3-5-9-6-8;4*1-7(2)8-5-3-4-6-9-8;1-6(2)7-5-8-3-4-9-7;1-6(2)7-8-4-3-5-9-7;;;;;/h3-9H,1-2H3;4-8H,1-3H3;3-8H,1-2H3;2*3-7H,1-2H3,(H,11,12);4*3-7H,1-2H3;3-6H,1-2H3,(H,11,12);3-7H,1-2H3;3-6H,1-2H3,(H,10,11,12);3*3-6H,1-2H3;3-8H,1-2H3;7*3-7H,1-2H3;2*3-6H,1-2H3;5*1H4.

What are the key properties of cumene;methane;1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1H-benzimidazole);bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylpyrazine;tetrakis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;tris(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine)?

cumene;methane;1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1H-benzimidazole);bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylpyrazine;tetrakis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;tris(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine) has a molecular weight of 3814.54 g/mol, XLogP of 65.71, 25 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;methane;1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1H-benzimidazole);bis(2-propan-2-yl-1,3-benzothiazole);2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylfuro[2,3-b]pyridine;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-ylimidazo[1,2-b]pyridazine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-3H-imidazo[4,5-c]pyridine;2-propan-2-ylpyrazine;tetrakis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;tris(2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine) is sourced from PubChem (CID 160848703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).