bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole)

C67H85N3O2S2 — CID 161335233

About bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole)

bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole) (PubChem CID 161335233) has the molecular formula C67H85N3O2S2 and a molecular weight of 1028.57 g/mol. Its IUPAC name is bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole).

Molecular Properties

• Compound Name: bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole)
• PubChem CID: 161335233
• Molecular Formula: C67H85N3O2S2
• Molecular Weight: 1028.57 g/mol
• Exact Mass: 1027.61
• IUPAC Name: bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole)
• SMILES: CC1=C(C)C(C)(C)C=C1.Cc1c(C)n(C)c2ccccc12.Cc1c(C)n(C)c2ccccc12.Cc1ccn(-c2ccccc2)c1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C
• InChI: InChI=1S/C12H13N.2C11H13N.C9H14.2C6H8O.2C6H8S/c1-10-8-9-13(11(10)2)12-6-4-3-5-7-12;2*1-8-9(2)12(3)11-7-5-4-6-10(8)11;1-7-5-6-9(3,4)8(7)2;4*1-5-3-4-7-6(5)2/h3-9H,1-2H3;2*4-7H,1-3H3;5-6H,1-4H3;4*3-4H,1-2H3
• InChIKey: VLYGLAAQQVRSCO-UHFFFAOYSA-N
• XLogP: 20.13
• TPSA: 41.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.57
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole)?

The IUPAC name of bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole) (CID 161335233) is bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole).

What is the SMILES notation for bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole)?

The canonical SMILES for bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole) is CC1=C(C)C(C)(C)C=C1.Cc1c(C)n(C)c2ccccc12.Cc1c(C)n(C)c2ccccc12.Cc1ccn(-c2ccccc2)c1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C.

What is the InChIKey of bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole)?

The InChIKey is VLYGLAAQQVRSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.2C11H13N.C9H14.2C6H8O.2C6H8S/c1-10-8-9-13(11(10)2)12-6-4-3-5-7-12;2*1-8-9(2)12(3)11-7-5-4-6-10(8)11;1-7-5-6-9(3,4)8(7)2;4*1-5-3-4-7-6(5)2/h3-9H,1-2H3;2*4-7H,1-3H3;5-6H,1-4H3;4*3-4H,1-2H3.

What are the key properties of bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole)?

bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole) has a molecular weight of 1028.57 g/mol, XLogP of 20.13, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,3-dimethylfuran);2,3-dimethyl-1-phenylpyrrole;bis(2,3-dimethylthiophene);1,2,5,5-tetramethylcyclopenta-1,3-diene;bis(1,2,3-trimethylindole) is sourced from PubChem (CID 161335233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).