bis(1,2,3,4,5-pentamethylpyrrole);tetrakis(1,2,4,5-tetramethylimidazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole)

C70H114N14O2S2 — CID 159154479

About bis(1,2,3,4,5-pentamethylpyrrole);tetrakis(1,2,4,5-tetramethylimidazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole)

bis(1,2,3,4,5-pentamethylpyrrole);tetrakis(1,2,4,5-tetramethylimidazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole) (PubChem CID 159154479) has the molecular formula C70H114N14O2S2 and a molecular weight of 1247.91 g/mol. Its IUPAC name is bis(1,2,3,4,5-pentamethylpyrrole);tetrakis(1,2,4,5-tetramethylimidazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole).

Molecular Properties

• Compound Name: bis(1,2,3,4,5-pentamethylpyrrole);tetrakis(1,2,4,5-tetramethylimidazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole)
• PubChem CID: 159154479
• Molecular Formula: C70H114N14O2S2
• Molecular Weight: 1247.91 g/mol
• Exact Mass: 1246.87
• IUPAC Name: bis(1,2,3,4,5-pentamethylpyrrole);tetrakis(1,2,4,5-tetramethylimidazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole)
• SMILES: Cc1c(C)c(C)n(C)c1C.Cc1c(C)c(C)n(C)c1C.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)s1.Cc1nc(C)c(C)s1.Cc1nc(C)n(C)c1C.Cc1nc(C)n(C)c1C.Cc1nc(C)n(C)c1C.Cc1nc(C)n(C)c1C
• InChI: InChI=1S/2C9H15N.4C7H12N2.2C6H9NO.2C6H9NS/c2*1-6-7(2)9(4)10(5)8(6)3;4*1-5-6(2)9(4)7(3)8-5;4*1-4-5(2)8-6(3)7-4/h2*1-5H3;4*1-4H3;4*1-3H3
• InChIKey: KJSHTTDAHXJPST-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 158.98 Ų
• H-Bond Acceptors: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.91
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of bis(1,2,3,4,5-pentamethylpyrrole);tetrakis(1,2,4,5-tetramethylimidazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole)?

The IUPAC name of bis(1,2,3,4,5-pentamethylpyrrole);tetrakis(1,2,4,5-tetramethylimidazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole) (CID 159154479) is bis(1,2,3,4,5-pentamethylpyrrole);tetrakis(1,2,4,5-tetramethylimidazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole).

What is the SMILES notation for bis(1,2,3,4,5-pentamethylpyrrole);tetrakis(1,2,4,5-tetramethylimidazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole)?

The canonical SMILES for bis(1,2,3,4,5-pentamethylpyrrole);tetrakis(1,2,4,5-tetramethylimidazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole) is Cc1c(C)c(C)n(C)c1C.Cc1c(C)c(C)n(C)c1C.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)s1.Cc1nc(C)c(C)s1.Cc1nc(C)n(C)c1C.Cc1nc(C)n(C)c1C.Cc1nc(C)n(C)c1C.Cc1nc(C)n(C)c1C.

What is the InChIKey of bis(1,2,3,4,5-pentamethylpyrrole);tetrakis(1,2,4,5-tetramethylimidazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole)?

The InChIKey is KJSHTTDAHXJPST-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H15N.4C7H12N2.2C6H9NO.2C6H9NS/c2*1-6-7(2)9(4)10(5)8(6)3;4*1-5-6(2)9(4)7(3)8-5;4*1-4-5(2)8-6(3)7-4/h2*1-5H3;4*1-4H3;4*1-3H3.

What are the key properties of bis(1,2,3,4,5-pentamethylpyrrole);tetrakis(1,2,4,5-tetramethylimidazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole)?

bis(1,2,3,4,5-pentamethylpyrrole);tetrakis(1,2,4,5-tetramethylimidazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole) has a molecular weight of 1247.91 g/mol, XLogP of 17.24, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,2,3,4,5-pentamethylpyrrole);tetrakis(1,2,4,5-tetramethylimidazole);bis(2,4,5-trimethyl-1,3-oxazole);bis(2,4,5-trimethyl-1,3-thiazole) is sourced from PubChem (CID 159154479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).