2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane

C56H78S2Si2 — CID 87430751

About 2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane

2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 87430751) has the molecular formula C56H78S2Si2 and a molecular weight of 871.55 g/mol. Its IUPAC name is 2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 87430751
• Molecular Formula: C56H78S2Si2
• Molecular Weight: 871.55 g/mol
• Exact Mass: 870.51
• IUPAC Name: 2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: CCCCCCc1ccc(-c2ccc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4cc(-c5ccc(CCCCCC)s5)ccc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3c2)s1
• InChI: InChI=1S/C56H78S2Si2/c1-15-17-19-21-23-47-27-31-55(57-47)45-25-29-49-52(34-36-60(42(9)10,43(11)12)44(13)14)54-38-46(56-32-28-48(58-56)24-22-20-18-16-2)26-30-50(54)51(53(49)37-45)33-35-59(39(3)4,40(5)6)41(7)8/h25-32,37-44H,15-24H2,1-14H3
• InChIKey: OBTRTDGNIXNGCK-UHFFFAOYSA-N
• XLogP: 18.83
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.55
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane (CID 87430751) is 2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane is CCCCCCc1ccc(-c2ccc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4cc(-c5ccc(CCCCCC)s5)ccc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3c2)s1.

What is the InChIKey of 2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is OBTRTDGNIXNGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78S2Si2/c1-15-17-19-21-23-47-27-31-55(57-47)45-25-29-49-52(34-36-60(42(9)10,43(11)12)44(13)14)54-38-46(56-32-28-48(58-56)24-22-20-18-16-2)26-30-50(54)51(53(49)37-45)33-35-59(39(3)4,40(5)6)41(7)8/h25-32,37-44H,15-24H2,1-14H3.

What are the key properties of 2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane?

2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 871.55 g/mol, XLogP of 18.83, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 87430751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).