1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane

C147H189F2N21O13 — CID 158088045

About 1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane

1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane (PubChem CID 158088045) has the molecular formula C147H189F2N21O13 and a molecular weight of 2496.26 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane.

Molecular Properties

• Compound Name: 1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane
• PubChem CID: 158088045
• Molecular Formula: C147H189F2N21O13
• Molecular Weight: 2496.26 g/mol
• Exact Mass: 2494.47
• IUPAC Name: 1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane
• SMILES: CC#Cc1cn(C(C)(C)C)c(=O)c2c(C)cccc12.CC(=O)Nc1ccc2ccc(C(C)(C)C)nc2n1.CC(=O)Nc1ccc2ccc3[nH]c(C)nc3c2c1.CC(C)(C)c1cc2c(cc1[N+](=O)[O-])OCO2.CC(C)(C)c1ccc(N)nc1.CC(C)(C)c1cnc(N)nc1.CC(C)(C)n1ccc([N+](=O)[O-])c1.CC(C)(C)n1ccc2cc([N+](=O)[O-])ccc21.CC(C)C.CCC.Cc1ccc(F)cc1F.Cc1ccc2c(=O)n(C(C)(C)C)ccc2c1.Cc1cccc2c1ncn2C(C)(C)C.Cc1cccc2ccn(C(C)(C)C)c(=O)c12
• InChI: InChI=1S/C17H19NO.C14H13N3O.C14H17N3O.2C14H17NO.C12H14N2O2.C12H16N2.C11H13NO4.C9H14N2.C8H13N3.C8H12N2O2.C7H6F2.C4H10.C3H8/c1-6-8-13-11-18(17(3,4)5)16(19)15-12(2)9-7-10-14(13)15;1-8-15-13-6-4-10-3-5-11(17-9(2)18)7-12(10)14(13)16-8;1-9(18)15-12-8-6-10-5-7-11(14(2,3)4)16-13(10)17-12;1-10-5-6-12-11(9-10)7-8-15(13(12)16)14(2,3)4;1-10-6-5-7-11-8-9-15(14(2,3)4)13(16)12(10)11;1-12(2,3)13-7-6-9-8-10(14(15)16)4-5-11(9)13;1-9-6-5-7-10-11(9)13-8-14(10)12(2,3)4;1-11(2,3)7-4-9-10(16-6-15-9)5-8(7)12(13)14;1-9(2,3)7-4-5-8(10)11-6-7;1-8(2,3)6-4-10-7(9)11-5-6;1-8(2,3)9-5-4-7(6-9)10(11)12;1-5-2-3-6(8)4-7(5)9;1-4(2)3;1-3-2/h7,9-11H,1-5H3;3-7H,1-2H3,(H,15,16)(H,17,18);5-8H,1-4H3,(H,15,16,17,18);2*5-9H,1-4H3;4-8H,1-3H3;5-8H,1-4H3;4-5H,6H2,1-3H3;4-6H,1-3H3,(H2,10,11);4-5H,1-3H3,(H2,9,10,11);4-6H,1-3H3;2-4H,1H3;4H,1-3H3;3H2,1-2H3
• InChIKey: FNTGRSKUYIBMSR-UHFFFAOYSA-N
• XLogP: 35.28
• TPSA: 444.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 5
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2496.26
LogP ≤ 5	35.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane?

The IUPAC name of 1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane (CID 158088045) is 1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane.

What is the SMILES notation for 1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane?

The canonical SMILES for 1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane is CC#Cc1cn(C(C)(C)C)c(=O)c2c(C)cccc12.CC(=O)Nc1ccc2ccc(C(C)(C)C)nc2n1.CC(=O)Nc1ccc2ccc3[nH]c(C)nc3c2c1.CC(C)(C)c1cc2c(cc1[N+](=O)[O-])OCO2.CC(C)(C)c1ccc(N)nc1.CC(C)(C)c1cnc(N)nc1.CC(C)(C)n1ccc([N+](=O)[O-])c1.CC(C)(C)n1ccc2cc([N+](=O)[O-])ccc21.CC(C)C.CCC.Cc1ccc(F)cc1F.Cc1ccc2c(=O)n(C(C)(C)C)ccc2c1.Cc1cccc2c1ncn2C(C)(C)C.Cc1cccc2ccn(C(C)(C)C)c(=O)c12.

What is the InChIKey of 1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane?

The InChIKey is FNTGRSKUYIBMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO.C14H13N3O.C14H17N3O.2C14H17NO.C12H14N2O2.C12H16N2.C11H13NO4.C9H14N2.C8H13N3.C8H12N2O2.C7H6F2.C4H10.C3H8/c1-6-8-13-11-18(17(3,4)5)16(19)15-12(2)9-7-10-14(13)15;1-8-15-13-6-4-10-3-5-11(17-9(2)18)7-12(10)14(13)16-8;1-9(18)15-12-8-6-10-5-7-11(14(2,3)4)16-13(10)17-12;1-10-5-6-12-11(9-10)7-8-15(13(12)16)14(2,3)4;1-10-6-5-7-11-8-9-15(14(2,3)4)13(16)12(10)11;1-12(2,3)13-7-6-9-8-10(14(15)16)4-5-11(9)13;1-9-6-5-7-10-11(9)13-8-14(10)12(2,3)4;1-11(2,3)7-4-9-10(16-6-15-9)5-8(7)12(13)14;1-9(2,3)7-4-5-8(10)11-6-7;1-8(2,3)6-4-10-7(9)11-5-6;1-8(2,3)9-5-4-7(6-9)10(11)12;1-5-2-3-6(8)4-7(5)9;1-4(2)3;1-3-2/h7,9-11H,1-5H3;3-7H,1-2H3,(H,15,16)(H,17,18);5-8H,1-4H3,(H,15,16,17,18);2*5-9H,1-4H3;4-8H,1-3H3;5-8H,1-4H3;4-5H,6H2,1-3H3;4-6H,1-3H3,(H2,10,11);4-5H,1-3H3,(H2,9,10,11);4-6H,1-3H3;2-4H,1H3;4H,1-3H3;3H2,1-2H3.

What are the key properties of 1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane?

1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane has a molecular weight of 2496.26 g/mol, XLogP of 35.28, 5 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane is sourced from PubChem (CID 158088045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).