cumene;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-3H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene

C166H228N16O3S4 — CID 157062936

About cumene;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-3H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene

cumene;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-3H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene (PubChem CID 157062936) has the molecular formula C166H228N16O3S4 and a molecular weight of 2624.03 g/mol. Its IUPAC name is cumene;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-3H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene.

Molecular Properties

• Compound Name: cumene;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-3H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
• PubChem CID: 157062936
• Molecular Formula: C166H228N16O3S4
• Molecular Weight: 2624.03 g/mol
• Exact Mass: 2621.71
• IUPAC Name: cumene;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-3H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
• SMILES: CC(C)C1=CN=CC1.CC(C)C1CCCC1=O.CC(C)c1cc[nH]c1.CC(C)c1ccc[nH]1.CC(C)c1ccc[nH]c1=O.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2[nH]ncc12.CC(C)c1cccc2c1CC=C2.CC(C)c1cccc2c1OCC2.CC(C)c1cccc2ncccc12.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccsc1.CC(C)c1cn[nH]c1.CC(C)c1cnccn1.CC(C)c1cscn1.CC(C)c1nccs1
• InChI: InChI=1S/C12H13N.C12H14.C11H13N.C11H14O.C10H12N2.2C9H12.C8H11NO.2C8H11N.C8H14O.C7H10N2.3C7H11N.2C7H10S.C6H10N2.2C6H9NS/c1-9(2)10-5-3-7-12-11(10)6-4-8-13-12;1-9(2)11-7-3-5-10-6-4-8-12(10)11;1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-7(2)8-4-3-5-10-9(8)6-11-12-10;2*1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-3-5-9-8(7)10;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-3-5-8(7)9;1-6(2)7-5-8-3-4-9-7;2*1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-8-4-6;1-5(2)6-3-8-4-7-6;1-5(2)6-7-3-4-8-6/h3-9H,1-2H3;3-7,9H,8H2,1-2H3;3-8,12H,1-2H3;3-5,8H,6-7H2,1-2H3;3-7H,1-2H3,(H,11,12);2*3-8H,1-2H3;3-6H,1-2H3,(H,9,10);2*3-7H,1-2H3;6-7H,3-5H2,1-2H3;3-6H,1-2H3;4-6H,3H2,1-2H3;2*3-6,8H,1-2H3;2*3-6H,1-2H3;3-5H,1-2H3,(H,7,8);2*3-5H,1-2H3
• InChIKey: ABNOGHMQHTZECI-UHFFFAOYSA-N
• XLogP: 48.69
• TPSA: 266.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2624.03
LogP ≤ 5	48.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of cumene;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-3H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

The IUPAC name of cumene;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-3H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene (CID 157062936) is cumene;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-3H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene.

What is the SMILES notation for cumene;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-3H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

The canonical SMILES for cumene;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-3H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene is CC(C)C1=CN=CC1.CC(C)C1CCCC1=O.CC(C)c1cc[nH]c1.CC(C)c1ccc[nH]1.CC(C)c1ccc[nH]c1=O.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2[nH]ncc12.CC(C)c1cccc2c1CC=C2.CC(C)c1cccc2c1OCC2.CC(C)c1cccc2ncccc12.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccsc1.CC(C)c1cn[nH]c1.CC(C)c1cnccn1.CC(C)c1cscn1.CC(C)c1nccs1.

What is the InChIKey of cumene;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-3H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

The InChIKey is ABNOGHMQHTZECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C12H14.C11H13N.C11H14O.C10H12N2.2C9H12.C8H11NO.2C8H11N.C8H14O.C7H10N2.3C7H11N.2C7H10S.C6H10N2.2C6H9NS/c1-9(2)10-5-3-7-12-11(10)6-4-8-13-12;1-9(2)11-7-3-5-10-6-4-8-12(10)11;1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-7(2)8-4-3-5-10-9(8)6-11-12-10;2*1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-3-5-9-8(7)10;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-3-5-8(7)9;1-6(2)7-5-8-3-4-9-7;2*1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-8-4-6;1-5(2)6-3-8-4-7-6;1-5(2)6-7-3-4-8-6/h3-9H,1-2H3;3-7,9H,8H2,1-2H3;3-8,12H,1-2H3;3-5,8H,6-7H2,1-2H3;3-7H,1-2H3,(H,11,12);2*3-8H,1-2H3;3-6H,1-2H3,(H,9,10);2*3-7H,1-2H3;6-7H,3-5H2,1-2H3;3-6H,1-2H3;4-6H,3H2,1-2H3;2*3-6,8H,1-2H3;2*3-6H,1-2H3;3-5H,1-2H3,(H,7,8);2*3-5H,1-2H3.

What are the key properties of cumene;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-3H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

cumene;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-3H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene has a molecular weight of 2624.03 g/mol, XLogP of 48.69, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-3H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene is sourced from PubChem (CID 157062936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).