cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene

C117H144N4O9S — CID 159733813

About cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene

cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene (PubChem CID 159733813) has the molecular formula C117H144N4O9S and a molecular weight of 1782.52 g/mol. Its IUPAC name is cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene.

Molecular Properties

• Compound Name: cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene
• PubChem CID: 159733813
• Molecular Formula: C117H144N4O9S
• Molecular Weight: 1782.52 g/mol
• Exact Mass: 1781.07
• IUPAC Name: cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene
• SMILES: C.CC(=O)n1cc(C(C)C)c2ccccc21.CC(C)c1ccc(N2CCCC2)cc1.CC(C)c1ccc2c(c1)Cc1ccccc1-2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.CC(C)c1ccsc1.CC(C)c1coc2ccccc12.CC(C)c1coc2ccccc2c1=O.COC(=O)c1ccc(C(C)C)cc1.Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C16H16.C14H18N2O.C13H15NO.C13H19N.C12H12O2.C11H14O2.C11H12O.C10H12O2.C9H12.C7H10S.CH4/c1-11(2)12-7-8-16-14(9-12)10-13-5-3-4-6-15(13)16;1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12;1-9(2)12-8-14(10(3)15)13-7-5-4-6-11(12)13;1-11(2)12-5-7-13(8-6-12)14-9-3-4-10-14;1-8(2)10-7-14-11-6-4-3-5-9(11)12(10)13;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7;/h3-9,11H,10H2,1-2H3;5-10H,1-4H3;4-9H,1-3H3;5-8,11H,3-4,9-10H2,1-2H3;3-8H,1-2H3;4-8H,1-3H3;3-8H,1-2H3;3-5,7H,6H2,1-2H3;3-8H,1-2H3;3-6H,1-2H3;1H4
• InChIKey: NBOPNVZPGABQMM-UHFFFAOYSA-N
• XLogP: 31.75
• TPSA: 140.28 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.52
LogP ≤ 5	31.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene?

The IUPAC name of cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene (CID 159733813) is cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene.

What is the SMILES notation for cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene?

The canonical SMILES for cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene is C.CC(=O)n1cc(C(C)C)c2ccccc21.CC(C)c1ccc(N2CCCC2)cc1.CC(C)c1ccc2c(c1)Cc1ccccc1-2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1.CC(C)c1ccsc1.CC(C)c1coc2ccccc12.CC(C)c1coc2ccccc2c1=O.COC(=O)c1ccc(C(C)C)cc1.Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene?

The InChIKey is NBOPNVZPGABQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16.C14H18N2O.C13H15NO.C13H19N.C12H12O2.C11H14O2.C11H12O.C10H12O2.C9H12.C7H10S.CH4/c1-11(2)12-7-8-16-14(9-12)10-13-5-3-4-6-15(13)16;1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12;1-9(2)12-8-14(10(3)15)13-7-5-4-6-11(12)13;1-11(2)12-5-7-13(8-6-12)14-9-3-4-10-14;1-8(2)10-7-14-11-6-4-3-5-9(11)12(10)13;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7;/h3-9,11H,10H2,1-2H3;5-10H,1-4H3;4-9H,1-3H3;5-8,11H,3-4,9-10H2,1-2H3;3-8H,1-2H3;4-8H,1-3H3;3-8H,1-2H3;3-5,7H,6H2,1-2H3;3-8H,1-2H3;3-6H,1-2H3;1H4.

What are the key properties of cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene?

cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene has a molecular weight of 1782.52 g/mol, XLogP of 31.75, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;methane;methyl 4-propan-2-ylbenzoate;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;3-propan-2-ylchromen-4-one;2-propan-2-yl-9H-fluorene;1-(3-propan-2-ylindol-1-yl)ethanone;1-(4-propan-2-ylphenyl)pyrrolidine;3-propan-2-ylthiophene is sourced from PubChem (CID 159733813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).