1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;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;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine

C164H204F2N22O14 — CID 158372004

About 1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;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;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine

1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;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;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine (PubChem CID 158372004) has the molecular formula C164H204F2N22O14 and a molecular weight of 2745.57 g/mol. Its IUPAC name is 1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;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;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;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;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine
• PubChem CID: 158372004
• Molecular Formula: C164H204F2N22O14
• Molecular Weight: 2745.57 g/mol
• Exact Mass: 2743.59
• IUPAC Name: 1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;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;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine
• SMILES: CC#Cc1cn(C(C)(C)C)c(=O)c2c(C)cccc12.CC#Cc1cn(C(C)(C)C)c(=O)c2ccccc12.CC(=O)Nc1ccc2ccc(C(C)(C)C)nc2n1.CC(=O)Nc1ccc2ccc3c(nc(C)n3C(C)(C)C)c2c1.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.Cc1cc(C(C)(C)C)c(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/C18H21N3O.C17H19NO.C16H17NO.C14H17N3O.2C14H17NO.C12H14N2O2.C12H16N2.C11H14F2.C11H13NO4.C9H14N2.C8H13N3.C8H12N2O2/c1-11-19-17-15-10-14(20-12(2)22)8-6-13(15)7-9-16(17)21(11)18(3,4)5;1-6-8-13-11-18(17(3,4)5)16(19)15-12(2)9-7-10-14(13)15;1-5-8-12-11-17(16(2,3)4)15(18)14-10-7-6-9-13(12)14;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;1-7-5-8(11(2,3)4)10(13)6-9(7)12;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/h6-10H,1-5H3,(H,20,22);7,9-11H,1-5H3;6-7,9-11H,1-4H3;5-8H,1-4H3,(H,15,16,17,18);2*5-9H,1-4H3;4-8H,1-3H3;5-8H,1-4H3;5-6H,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
• InChIKey: GUSLWCMNJMLJSB-UHFFFAOYSA-N
• XLogP: 37.86
• TPSA: 456.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 5
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2745.57
LogP ≤ 5	37.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

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-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;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;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine?

The IUPAC name of 1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;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;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine (CID 158372004) is 1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;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;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine.

What is the SMILES notation for 1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;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;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine?

The canonical SMILES for 1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;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;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine is CC#Cc1cn(C(C)(C)C)c(=O)c2c(C)cccc12.CC#Cc1cn(C(C)(C)C)c(=O)c2ccccc12.CC(=O)Nc1ccc2ccc(C(C)(C)C)nc2n1.CC(=O)Nc1ccc2ccc3c(nc(C)n3C(C)(C)C)c2c1.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.Cc1cc(C(C)(C)C)c(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-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;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;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine?

The InChIKey is GUSLWCMNJMLJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O.C17H19NO.C16H17NO.C14H17N3O.2C14H17NO.C12H14N2O2.C12H16N2.C11H14F2.C11H13NO4.C9H14N2.C8H13N3.C8H12N2O2/c1-11-19-17-15-10-14(20-12(2)22)8-6-13(15)7-9-16(17)21(11)18(3,4)5;1-6-8-13-11-18(17(3,4)5)16(19)15-12(2)9-7-10-14(13)15;1-5-8-12-11-17(16(2,3)4)15(18)14-10-7-6-9-13(12)14;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;1-7-5-8(11(2,3)4)10(13)6-9(7)12;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/h6-10H,1-5H3,(H,20,22);7,9-11H,1-5H3;6-7,9-11H,1-4H3;5-8H,1-4H3,(H,15,16,17,18);2*5-9H,1-4H3;4-8H,1-3H3;5-8H,1-4H3;5-6H,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.

What are the key properties of 1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;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;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine?

1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;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;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine has a molecular weight of 2745.57 g/mol, XLogP of 37.86, 5 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;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;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine is sourced from PubChem (CID 158372004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).