2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene

C60H56O4S4 — CID 90974840

About 2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene

2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene (PubChem CID 90974840) has the molecular formula C60H56O4S4 and a molecular weight of 969.37 g/mol. Its IUPAC name is 2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene.

Molecular Properties

• Compound Name: 2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene
• PubChem CID: 90974840
• Molecular Formula: C60H56O4S4
• Molecular Weight: 969.37 g/mol
• Exact Mass: 968.31
• IUPAC Name: 2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene
• SMILES: C#CC#CC#CC#COc1cc(-c2ccc(C)s2)c(OCCCCCCCC)cc1-c1ccc(C)s1.C#CC#CC#COc1cc(-c2ccc(C)s2)c(OCCCCCC)cc1-c1ccc(C)s1
• InChI: InChI=1S/C32H30O2S2.C28H26O2S2/c1-5-7-9-11-13-15-21-33-29-23-28(32-20-18-26(4)36-32)30(34-22-16-14-12-10-8-6-2)24-27(29)31-19-17-25(3)35-31;1-5-7-9-11-17-29-25-19-24(28-16-14-22(4)32-28)26(30-18-12-10-8-6-2)20-23(25)27-15-13-21(3)31-27/h1,17-20,23-24H,6,8,10,12,14,16,22H2,2-4H3;1,13-16,19-20H,6,8,10,12,18H2,2-4H3
• InChIKey: HYVFZMXJTVCQGY-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 36.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.37
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene?

The IUPAC name of 2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene (CID 90974840) is 2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene.

What is the SMILES notation for 2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene?

The canonical SMILES for 2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene is C#CC#CC#CC#COc1cc(-c2ccc(C)s2)c(OCCCCCCCC)cc1-c1ccc(C)s1.C#CC#CC#COc1cc(-c2ccc(C)s2)c(OCCCCCC)cc1-c1ccc(C)s1.

What is the InChIKey of 2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene?

The InChIKey is HYVFZMXJTVCQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O2S2.C28H26O2S2/c1-5-7-9-11-13-15-21-33-29-23-28(32-20-18-26(4)36-32)30(34-22-16-14-12-10-8-6-2)24-27(29)31-19-17-25(3)35-31;1-5-7-9-11-17-29-25-19-24(28-16-14-22(4)32-28)26(30-18-12-10-8-6-2)20-23(25)27-15-13-21(3)31-27/h1,17-20,23-24H,6,8,10,12,14,16,22H2,2-4H3;1,13-16,19-20H,6,8,10,12,18H2,2-4H3.

What are the key properties of 2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene?

2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene has a molecular weight of 969.37 g/mol, XLogP of 16.18, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene is sourced from PubChem (CID 90974840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).