ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methyloxepine;2-methylthiophene;tris(2,4,5-trimethyl-1,3-oxazole)

C57H103N3O5S — CID 163476526

About ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methyloxepine;2-methylthiophene;tris(2,4,5-trimethyl-1,3-oxazole)

ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methyloxepine;2-methylthiophene;tris(2,4,5-trimethyl-1,3-oxazole) (PubChem CID 163476526) has the molecular formula C57H103N3O5S and a molecular weight of 942.53 g/mol. Its IUPAC name is ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methyloxepine;2-methylthiophene;tris(2,4,5-trimethyl-1,3-oxazole).

Molecular Properties

• Compound Name: ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methyloxepine;2-methylthiophene;tris(2,4,5-trimethyl-1,3-oxazole)
• PubChem CID: 163476526
• Molecular Formula: C57H103N3O5S
• Molecular Weight: 942.53 g/mol
• Exact Mass: 941.76
• IUPAC Name: ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methyloxepine;2-methylthiophene;tris(2,4,5-trimethyl-1,3-oxazole)
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CC1=CC=CC=CO1.Cc1ccco1.Cc1cccs1.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)o1
• InChI: InChI=1S/C7H8O.3C6H9NO.C6H8.C5H6O.C5H6S.8C2H6/c1-7-5-3-2-4-6-8-7;3*1-4-5(2)8-6(3)7-4;1-6-4-2-3-5-6;2*1-5-3-2-4-6-5;8*1-2/h2-6H,1H3;3*1-3H3;2-4H,5H2,1H3;2*2-4H,1H3;8*1-2H3
• InChIKey: CAWUQWASOJDPLZ-UHFFFAOYSA-N
• XLogP: 20.54
• TPSA: 100.46 Ų
• H-Bond Acceptors: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.53
LogP ≤ 5	20.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methyloxepine;2-methylthiophene;tris(2,4,5-trimethyl-1,3-oxazole)?

The IUPAC name of ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methyloxepine;2-methylthiophene;tris(2,4,5-trimethyl-1,3-oxazole) (CID 163476526) is ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methyloxepine;2-methylthiophene;tris(2,4,5-trimethyl-1,3-oxazole).

What is the SMILES notation for ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methyloxepine;2-methylthiophene;tris(2,4,5-trimethyl-1,3-oxazole)?

The canonical SMILES for ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methyloxepine;2-methylthiophene;tris(2,4,5-trimethyl-1,3-oxazole) is CC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CC1=CC=CC=CO1.Cc1ccco1.Cc1cccs1.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)o1.

What is the InChIKey of ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methyloxepine;2-methylthiophene;tris(2,4,5-trimethyl-1,3-oxazole)?

The InChIKey is CAWUQWASOJDPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.3C6H9NO.C6H8.C5H6O.C5H6S.8C2H6/c1-7-5-3-2-4-6-8-7;3*1-4-5(2)8-6(3)7-4;1-6-4-2-3-5-6;2*1-5-3-2-4-6-5;8*1-2/h2-6H,1H3;3*1-3H3;2-4H,5H2,1H3;2*2-4H,1H3;8*1-2H3.

What are the key properties of ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methyloxepine;2-methylthiophene;tris(2,4,5-trimethyl-1,3-oxazole)?

ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methyloxepine;2-methylthiophene;tris(2,4,5-trimethyl-1,3-oxazole) has a molecular weight of 942.53 g/mol, XLogP of 20.54, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;2-methyloxepine;2-methylthiophene;tris(2,4,5-trimethyl-1,3-oxazole) is sourced from PubChem (CID 163476526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).