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

C46H58S2Si2 — CID 87430763

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

2-[2,6-bis(5-methylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 87430763) has the molecular formula C46H58S2Si2 and a molecular weight of 731.28 g/mol. Its IUPAC name is 2-[2,6-bis(5-methylthiophen-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-methylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 87430763
• Molecular Formula: C46H58S2Si2
• Molecular Weight: 731.28 g/mol
• Exact Mass: 730.35
• IUPAC Name: 2-[2,6-bis(5-methylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: Cc1ccc(-c2ccc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4cc(-c5ccc(C)s5)ccc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3c2)s1
• InChI: InChI=1S/C46H58S2Si2/c1-29(2)49(30(3)4,31(5)6)25-23-41-39-19-17-38(46-22-16-36(14)48-46)28-44(39)42(24-26-50(32(7)8,33(9)10)34(11)12)40-20-18-37(27-43(40)41)45-21-15-35(13)47-45/h15-22,27-34H,1-14H3
• InChIKey: RKPJIFNTMHRHPZ-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.28
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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-methylthiophen-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-methylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane (CID 87430763) is 2-[2,6-bis(5-methylthiophen-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-methylthiophen-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-methylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane is Cc1ccc(-c2ccc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4cc(-c5ccc(C)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-methylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is RKPJIFNTMHRHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58S2Si2/c1-29(2)49(30(3)4,31(5)6)25-23-41-39-19-17-38(46-22-16-36(14)48-46)28-44(39)42(24-26-50(32(7)8,33(9)10)34(11)12)40-20-18-37(27-43(40)41)45-21-15-35(13)47-45/h15-22,27-34H,1-14H3.

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

2-[2,6-bis(5-methylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 731.28 g/mol, XLogP of 15.21, 8 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-methylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 87430763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).