cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene

C105H137N9OS4 — CID 157260811

About cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene

cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene (PubChem CID 157260811) has the molecular formula C105H137N9OS4 and a molecular weight of 1669.58 g/mol. Its IUPAC name is cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene.

Molecular Properties

• Compound Name: cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
• PubChem CID: 157260811
• Molecular Formula: C105H137N9OS4
• Molecular Weight: 1669.58 g/mol
• Exact Mass: 1667.98
• IUPAC Name: cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
• SMILES: C.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc2ncccc12.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccncc1.CC(C)c1ccsc1.CC(C)c1cocn1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2s1.CC(C)c1nccs1
• InChI: InChI=1S/C13H14.C12H13N.C10H12N2.C10H11NS.C9H12.3C8H11N.2C7H10S.C6H9NO.C6H9NS.CH4/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)10-5-3-7-12-11(10)6-4-8-13-12;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-8-4-7-6;1-5(2)6-7-3-4-8-6;/h3-10H,1-2H3;3-9H,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;2*3-6H,1-2H3;2*3-5H,1-2H3;1H4
• InChIKey: AXKXMHKBLYPFSF-UHFFFAOYSA-N
• XLogP: 33.30
• TPSA: 132.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.58
LogP ≤ 5	33.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

The IUPAC name of cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene (CID 157260811) is cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene.

What is the SMILES notation for cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

The canonical SMILES for cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene is C.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc2ncccc12.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccncc1.CC(C)c1ccsc1.CC(C)c1cocn1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2s1.CC(C)c1nccs1.

What is the InChIKey of cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

The InChIKey is AXKXMHKBLYPFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.C12H13N.C10H12N2.C10H11NS.C9H12.3C8H11N.2C7H10S.C6H9NO.C6H9NS.CH4/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)10-5-3-7-12-11(10)6-4-8-13-12;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-8-4-7-6;1-5(2)6-7-3-4-8-6;/h3-10H,1-2H3;3-9H,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;2*3-6H,1-2H3;2*3-5H,1-2H3;1H4.

What are the key properties of cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene has a molecular weight of 1669.58 g/mol, XLogP of 33.30, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene is sourced from PubChem (CID 157260811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).