1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene

C₈₈H₁₄₃N₇O₄S₄ — CID 158815841

About 1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene

1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene (PubChem CID 158815841) has the molecular formula C₈₈H₁₄₃N₇O₄S₄ and a molecular weight of 1491.42 g/mol. Its IUPAC name is 1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene.

Molecular Properties

• Compound Name: 1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene
• PubChem CID: 158815841
• Molecular Formula: C₈₈H₁₄₃N₇O₄S₄
• Molecular Weight: 1491.42 g/mol
• Exact Mass: 1490.01
• IUPAC Name: 1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene
• SMILES: C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.COC.COC.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Cc1csc2ccccc12.Cc1csc2ccccc12.c1c[nH]cn1.c1ccc2c(c1)OCO2.c1ccncc1.c1ccncc1.c1ccsc1.c1cscn1
• InChI: InChI=1S/2C9H9N.2C9H8S.C7H6O2.2C5H5N.C4H4S.C3H4N2.C3H3NS.2C2H6O.7C2H6.7CH4/c4*1-7-6-10-9-5-3-2-4-8(7)9;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1;2*1-3-2;7*1-2;;;;;;;/h2*2-6,10H,1H3;2*2-6H,1H3;1-4H,5H2;2*1-5H;1-4H;1-3H,(H,4,5);1-3H;2*1-2H3;7*1-2H3;7*1H4
• InChIKey: IVGHZDZMJWGAAM-UHFFFAOYSA-N
• XLogP: 30.41
• TPSA: 135.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.42
LogP ≤ 5	30.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene?

The IUPAC name of 1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene (CID 158815841) is 1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene.

What is the SMILES notation for 1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene?

The canonical SMILES for 1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene is C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.COC.COC.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Cc1csc2ccccc12.Cc1csc2ccccc12.c1c[nH]cn1.c1ccc2c(c1)OCO2.c1ccncc1.c1ccncc1.c1ccsc1.c1cscn1.

What is the InChIKey of 1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene?

The InChIKey is IVGHZDZMJWGAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9N.2C9H8S.C7H6O2.2C5H5N.C4H4S.C3H4N2.C3H3NS.2C2H6O.7C2H6.7CH4/c4*1-7-6-10-9-5-3-2-4-8(7)9;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1;2*1-3-2;7*1-2;;;;;;;/h2*2-6,10H,1H3;2*2-6H,1H3;1-4H,5H2;2*1-5H;1-4H;1-3H,(H,4,5);1-3H;2*1-2H3;7*1-2H3;7*1H4.

What are the key properties of 1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene?

1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene has a molecular weight of 1491.42 g/mol, XLogP of 30.41, 0 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene is sourced from PubChem (CID 158815841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158815841 — identifiers, structure, computed properties (public domain)

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