cumene;2-propan-2-ylcyclohexa-2,4-dien-1-one;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-1H-indene;bis(4-propan-2-yl-1H-indole);2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(3-propan-2-ylthiophene)

C168H229N13O3S5 — CID 158683983

About cumene;2-propan-2-ylcyclohexa-2,4-dien-1-one;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-1H-indene;bis(4-propan-2-yl-1H-indole);2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(3-propan-2-ylthiophene)

cumene;2-propan-2-ylcyclohexa-2,4-dien-1-one;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-1H-indene;bis(4-propan-2-yl-1H-indole);2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(3-propan-2-ylthiophene) (PubChem CID 158683983) has the molecular formula C168H229N13O3S5 and a molecular weight of 2639.10 g/mol. Its IUPAC name is cumene;2-propan-2-ylcyclohexa-2,4-dien-1-one;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-1H-indene;bis(4-propan-2-yl-1H-indole);2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(3-propan-2-ylthiophene).

Molecular Properties

• Compound Name: cumene;2-propan-2-ylcyclohexa-2,4-dien-1-one;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-1H-indene;bis(4-propan-2-yl-1H-indole);2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(3-propan-2-ylthiophene)
• PubChem CID: 158683983
• Molecular Formula: C168H229N13O3S5
• Molecular Weight: 2639.10 g/mol
• Exact Mass: 2636.68
• IUPAC Name: cumene;2-propan-2-ylcyclohexa-2,4-dien-1-one;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-1H-indene;bis(4-propan-2-yl-1H-indole);2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(3-propan-2-ylthiophene)
• SMILES: CC(C)C1=CC=CCC1=O.CC(C)C1=NCC=C1.CC(C)C1CCCC1=O.CC(C)c1ccc[nH]1.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2[nH]ccc12.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)c1ccsc1.CC(C)c1cn[nH]c1.CC(C)c1cnccn1.CC(C)c1cncs1.CC(C)c1nccs1
• InChI: InChI=1S/C12H13N.C12H14.2C11H13N.C11H14O.C9H12O.2C9H12.2C8H11N.C8H14O.C7H10N2.2C7H11N.3C7H10S.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;2*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)8-5-3-4-6-9(8)10;2*1-8(2)9-6-4-3-5-7-9;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)7-4-3-5-8-7;2*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)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6/h3-9H,1-2H3;3-7,9H,8H2,1-2H3;2*3-8,12H,1-2H3;3-5,8H,6-7H2,1-2H3;3-5,7H,6H2,1-2H3;2*3-8H,1-2H3;2*3-7H,1-2H3;6-7H,3-5H2,1-2H3;3-6H,1-2H3;3-4,6H,5H2,1-2H3;3-6,8H,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3,(H,7,8);2*3-5H,1-2H3
• InChIKey: IFMNOEHQCCTTGL-UHFFFAOYSA-N
• XLogP: 50.28
• TPSA: 222.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2639.10
LogP ≤ 5	50.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of cumene;2-propan-2-ylcyclohexa-2,4-dien-1-one;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-1H-indene;bis(4-propan-2-yl-1H-indole);2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(3-propan-2-ylthiophene) (CID 158683983) is cumene;2-propan-2-ylcyclohexa-2,4-dien-1-one;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-1H-indene;bis(4-propan-2-yl-1H-indole);2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(3-propan-2-ylthiophene).

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

The canonical SMILES for cumene;2-propan-2-ylcyclohexa-2,4-dien-1-one;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-1H-indene;bis(4-propan-2-yl-1H-indole);2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(3-propan-2-ylthiophene) is CC(C)C1=CC=CCC1=O.CC(C)C1=NCC=C1.CC(C)C1CCCC1=O.CC(C)c1ccc[nH]1.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2[nH]ccc12.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)c1ccsc1.CC(C)c1cn[nH]c1.CC(C)c1cnccn1.CC(C)c1cncs1.CC(C)c1nccs1.

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

The InChIKey is IFMNOEHQCCTTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C12H14.2C11H13N.C11H14O.C9H12O.2C9H12.2C8H11N.C8H14O.C7H10N2.2C7H11N.3C7H10S.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;2*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)8-5-3-4-6-9(8)10;2*1-8(2)9-6-4-3-5-7-9;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)7-4-3-5-8-7;2*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)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6/h3-9H,1-2H3;3-7,9H,8H2,1-2H3;2*3-8,12H,1-2H3;3-5,8H,6-7H2,1-2H3;3-5,7H,6H2,1-2H3;2*3-8H,1-2H3;2*3-7H,1-2H3;6-7H,3-5H2,1-2H3;3-6H,1-2H3;3-4,6H,5H2,1-2H3;3-6,8H,1-2H3;3*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-ylcyclohexa-2,4-dien-1-one;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-1H-indene;bis(4-propan-2-yl-1H-indole);2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(3-propan-2-ylthiophene)?

cumene;2-propan-2-ylcyclohexa-2,4-dien-1-one;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-1H-indene;bis(4-propan-2-yl-1H-indole);2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(3-propan-2-ylthiophene) has a molecular weight of 2639.10 g/mol, XLogP of 50.28, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;2-propan-2-ylcyclohexa-2,4-dien-1-one;2-propan-2-ylcyclopentan-1-one;7-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-1H-indene;bis(4-propan-2-yl-1H-indole);2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;5-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(3-propan-2-ylthiophene) is sourced from PubChem (CID 158683983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).