4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane

C88H114OS12 — CID 161348777

About 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane

4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane (PubChem CID 161348777) has the molecular formula C88H114OS12 and a molecular weight of 1572.68 g/mol. Its IUPAC name is 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane.

Molecular Properties

• Compound Name: 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
• PubChem CID: 161348777
• Molecular Formula: C88H114OS12
• Molecular Weight: 1572.68 g/mol
• Exact Mass: 1570.55
• IUPAC Name: 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
• SMILES: C.C.C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(C=O)cc3CCCCCC)s2)s1.CCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sccc3CCCCCC)s2)s1.S=S=S=S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C29H34OS4.C28H34S4.C28H6.3CH4.S4.14H2/c1-3-5-7-9-11-21-17-18-31-28(21)26-15-13-24(33-26)25-14-16-27(34-25)29-22(12-10-8-6-4-2)19-23(20-30)32-29;1-3-5-7-9-11-21-17-19-29-27(21)25-15-13-23(31-25)24-14-16-26(32-24)28-22(18-20-30-28)12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;1-3-4-2;;;;;;;;;;;;;;/h13-20H,3-12H2,1-2H3;13-20H,3-12H2,1-2H3;1-2H3;3*1H4;;14*1H
• InChIKey: VNQUCVLRVIJTGV-UHFFFAOYSA-N
• XLogP: 28.58
• TPSA: 17.07 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1572.68
LogP ≤ 5	28.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane?

The IUPAC name of 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane (CID 161348777) is 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane.

What is the SMILES notation for 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane?

The canonical SMILES for 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane is C.C.C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(C=O)cc3CCCCCC)s2)s1.CCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sccc3CCCCCC)s2)s1.S=S=S=S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane?

The InChIKey is VNQUCVLRVIJTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34OS4.C28H34S4.C28H6.3CH4.S4.14H2/c1-3-5-7-9-11-21-17-18-31-28(21)26-15-13-24(33-26)25-14-16-27(34-25)29-22(12-10-8-6-4-2)19-23(20-30)32-29;1-3-5-7-9-11-21-17-19-29-27(21)25-15-13-23(31-25)24-14-16-26(32-24)28-22(18-20-30-28)12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;1-3-4-2;;;;;;;;;;;;;;/h13-20H,3-12H2,1-2H3;13-20H,3-12H2,1-2H3;1-2H3;3*1H4;;14*1H.

What are the key properties of 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane?

4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane has a molecular weight of 1572.68 g/mol, XLogP of 28.58, 27 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde;2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene;methane;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane is sourced from PubChem (CID 161348777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).