2-[2-deca-1,3,5,7,9-pentaynoxy-5-decoxy-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

C68H64O4S4 — CID 90873107

About 2-[2-deca-1,3,5,7,9-pentaynoxy-5-decoxy-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-deca-1,3,5,7,9-pentaynoxy-5-decoxy-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 90873107) has the molecular formula C68H64O4S4 and a molecular weight of 1073.52 g/mol. Its IUPAC name is 2-[2-deca-1,3,5,7,9-pentaynoxy-5-decoxy-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-deca-1,3,5,7,9-pentaynoxy-5-decoxy-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: 90873107
• Molecular Formula: C68H64O4S4
• Molecular Weight: 1073.52 g/mol
• Exact Mass: 1072.37
• IUPAC Name: 2-[2-deca-1,3,5,7,9-pentaynoxy-5-decoxy-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#CC#COc1cc(-c2ccc(C)s2)c(OCCCCCCCCCC)cc1-c1ccc(C)s1.C#CC#CC#CC#COc1cc(-c2ccc(C)s2)c(OCCCCCCCC)cc1-c1ccc(C)s1
• InChI: InChI=1S/C36H34O2S2.C32H30O2S2/c1-5-7-9-11-13-15-17-19-25-37-33-27-32(36-24-22-30(4)40-36)34(28-31(33)35-23-21-29(3)39-35)38-26-20-18-16-14-12-10-8-6-2;1-5-7-9-11-13-15-21-33-29-23-28(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/h1,21-24,27-28H,6,8,10,12,14,16,18,20,26H2,2-4H3;1,17-20,23-24H,6,8,10,12,14,16,22H2,2-4H3
• InChIKey: ZPXCQJGOAZJMIU-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 36.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.52
LogP ≤ 5	17.74
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-deca-1,3,5,7,9-pentaynoxy-5-decoxy-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-deca-1,3,5,7,9-pentaynoxy-5-decoxy-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 90873107) is 2-[2-deca-1,3,5,7,9-pentaynoxy-5-decoxy-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-deca-1,3,5,7,9-pentaynoxy-5-decoxy-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-deca-1,3,5,7,9-pentaynoxy-5-decoxy-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#CC#COc1cc(-c2ccc(C)s2)c(OCCCCCCCCCC)cc1-c1ccc(C)s1.C#CC#CC#CC#COc1cc(-c2ccc(C)s2)c(OCCCCCCCC)cc1-c1ccc(C)s1.

What is the InChIKey of 2-[2-deca-1,3,5,7,9-pentaynoxy-5-decoxy-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 ZPXCQJGOAZJMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O2S2.C32H30O2S2/c1-5-7-9-11-13-15-17-19-25-37-33-27-32(36-24-22-30(4)40-36)34(28-31(33)35-23-21-29(3)39-35)38-26-20-18-16-14-12-10-8-6-2;1-5-7-9-11-13-15-21-33-29-23-28(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/h1,21-24,27-28H,6,8,10,12,14,16,18,20,26H2,2-4H3;1,17-20,23-24H,6,8,10,12,14,16,22H2,2-4H3.

What are the key properties of 2-[2-deca-1,3,5,7,9-pentaynoxy-5-decoxy-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-deca-1,3,5,7,9-pentaynoxy-5-decoxy-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 1073.52 g/mol, XLogP of 17.74, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-deca-1,3,5,7,9-pentaynoxy-5-decoxy-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 90873107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).