1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline

C142H221N5O7S — CID 158253510

About 1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline

1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline (PubChem CID 158253510) has the molecular formula C142H221N5O7S and a molecular weight of 2142.42 g/mol. Its IUPAC name is 1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 158253510
• Molecular Formula: C142H221N5O7S
• Molecular Weight: 2142.42 g/mol
• Exact Mass: 2140.68
• IUPAC Name: 1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1OC(=O)c2ccccc21.CC(C)N1C(=O)c2ccccc2C1=O.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
• InChI: InChI=1S/C11H11NO2.C11H12O2.C10H8.C9H7N.C9H11N.C9H7N.C8H7N.C8H6O.C8H6S.C7H6O2.8C4H10.10C2H6/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14;1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;8*1-4(2)3;10*1-2/h3-7H,1-2H3;3-7,10H,1-2H3;1-8H;1-7H;1-4,10H,5-7H2;1-7H;1-6,9H;2*1-6H;1-4H,5H2;8*4H,1-3H3;10*1-2H3
• InChIKey: GGZPMIABMDZFCK-UHFFFAOYSA-N
• XLogP: 45.36
• TPSA: 148.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2142.42
LogP ≤ 5	45.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of 1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline (CID 158253510) is 1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for 1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for 1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1OC(=O)c2ccccc21.CC(C)N1C(=O)c2ccccc2C1=O.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.

What is the InChIKey of 1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline?

The InChIKey is GGZPMIABMDZFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.C11H12O2.C10H8.C9H7N.C9H11N.C9H7N.C8H7N.C8H6O.C8H6S.C7H6O2.8C4H10.10C2H6/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14;1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;8*1-4(2)3;10*1-2/h3-7H,1-2H3;3-7,10H,1-2H3;1-8H;1-7H;1-4,10H,5-7H2;1-7H;1-6,9H;2*1-6H;1-4H,5H2;8*4H,1-3H3;10*1-2H3.

What are the key properties of 1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline?

1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline has a molecular weight of 2142.42 g/mol, XLogP of 45.36, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 158253510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).