cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene

C193H231N7O4S — CID 159870022

About cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene

cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene (PubChem CID 159870022) has the molecular formula C193H231N7O4S and a molecular weight of 2745.08 g/mol. Its IUPAC name is cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene.

Molecular Properties

• Compound Name: cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene
• PubChem CID: 159870022
• Molecular Formula: C193H231N7O4S
• Molecular Weight: 2745.08 g/mol
• Exact Mass: 2742.78
• IUPAC Name: cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene
• SMILES: CC(C)/C=C/c1ccccc1.CC(C)C#Cc1ccccc1.CC(C)C1CCCC1.CC(C)Cc1ccccc1.CC(C)c1cc2ccccc2c2ccccc12.CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2c(c1)N=CC2.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc2cccn2c1.CC(C)c1ccc2cn(C)nc2c1.CC(C)c1ccc2conc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1cn(C)c(=O)n(C)c1=O
• InChI: InChI=1S/C17H16.C15H16.2C13H14.C12H14.C11H14N2.2C11H13N.C11H12O.C11H12S.C11H14.C11H12.C10H11NO.C10H14.C9H14N2O2.C9H12.C8H16/c1-12(2)17-11-13-7-3-4-8-14(13)15-9-5-6-10-16(15)17;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-8(2)9-4-5-10-7-13(3)12-11(10)6-9;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-9(2)10-5-6-11-4-3-7-12(11)8-10;2*1-8(2)11-7-9-5-3-4-6-10(9)12-11;2*1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)8-3-4-9-6-12-11-10(9)5-8;1-9(2)8-10-6-4-3-5-7-10;1-6(2)7-5-10(3)9(13)11(4)8(7)12;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8/h3-12H,1-2H3;3-12H,1-2H3;2*3-10H,1-2H3;3,5-9H,4H2,1-2H3;4-8H,1-3H3;3-4,6-8H,5H2,1-2H3;3-9H,1-2H3;2*3-8H,1-2H3;3-10H,1-2H3;3-7,10H,1-2H3;3-7H,1-2H3;3-7,9H,8H2,1-2H3;5-6H,1-4H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3/b;;;;;;;;;;9-8+
• InChIKey: NSFMCRAEUBRPOZ-CVWRMLPBSA-N
• XLogP: 55.04
• TPSA: 117.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2745.08
LogP ≤ 5	55.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene?

The IUPAC name of cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene (CID 159870022) is cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene.

What is the SMILES notation for cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene?

The canonical SMILES for cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene is CC(C)/C=C/c1ccccc1.CC(C)C#Cc1ccccc1.CC(C)C1CCCC1.CC(C)Cc1ccccc1.CC(C)c1cc2ccccc2c2ccccc12.CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2c(c1)N=CC2.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc2cccn2c1.CC(C)c1ccc2cn(C)nc2c1.CC(C)c1ccc2conc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1cn(C)c(=O)n(C)c1=O.

What is the InChIKey of cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene?

The InChIKey is NSFMCRAEUBRPOZ-CVWRMLPBSA-N. The full InChI is InChI=1S/C17H16.C15H16.2C13H14.C12H14.C11H14N2.2C11H13N.C11H12O.C11H12S.C11H14.C11H12.C10H11NO.C10H14.C9H14N2O2.C9H12.C8H16/c1-12(2)17-11-13-7-3-4-8-14(13)15-9-5-6-10-16(15)17;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-8(2)9-4-5-10-7-13(3)12-11(10)6-9;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-9(2)10-5-6-11-4-3-7-12(11)8-10;2*1-8(2)11-7-9-5-3-4-6-10(9)12-11;2*1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)8-3-4-9-6-12-11-10(9)5-8;1-9(2)8-10-6-4-3-5-7-10;1-6(2)7-5-10(3)9(13)11(4)8(7)12;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8/h3-12H,1-2H3;3-12H,1-2H3;2*3-10H,1-2H3;3,5-9H,4H2,1-2H3;4-8H,1-3H3;3-4,6-8H,5H2,1-2H3;3-9H,1-2H3;2*3-8H,1-2H3;3-10H,1-2H3;3-7,10H,1-2H3;3-7H,1-2H3;3-7,9H,8H2,1-2H3;5-6H,1-4H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3/b;;;;;;;;;;9-8+;;;;;;.

What are the key properties of cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene?

cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene has a molecular weight of 2745.08 g/mol, XLogP of 55.04, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene is sourced from PubChem (CID 159870022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).