2,5-bis[9,10-bis[2-tri(propan-2-yl)silylethynyl]anthracen-2-yl]terephthalaldehyde

C80H102O2Si4 — CID 138984209

About 2,5-bis[9,10-bis[2-tri(propan-2-yl)silylethynyl]anthracen-2-yl]terephthalaldehyde

2,5-bis[9,10-bis[2-tri(propan-2-yl)silylethynyl]anthracen-2-yl]terephthalaldehyde (PubChem CID 138984209) has the molecular formula C80H102O2Si4 and a molecular weight of 1208.04 g/mol. Its IUPAC name is 2,5-bis[9,10-bis[2-tri(propan-2-yl)silylethynyl]anthracen-2-yl]terephthalaldehyde.

Molecular Properties

• Compound Name: 2,5-bis[9,10-bis[2-tri(propan-2-yl)silylethynyl]anthracen-2-yl]terephthalaldehyde
• PubChem CID: 138984209
• Molecular Formula: C80H102O2Si4
• Molecular Weight: 1208.04 g/mol
• Exact Mass: 1206.70
• IUPAC Name: 2,5-bis[9,10-bis[2-tri(propan-2-yl)silylethynyl]anthracen-2-yl]terephthalaldehyde
• SMILES: CC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3cc(C=O)c(-c4ccc5c(C#C[Si](C(C)C)(C(C)C)C(C)C)c6ccccc6c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5c4)cc3C=O)ccc12)(C(C)C)C(C)C
• InChI: InChI=1S/C80H102O2Si4/c1-51(2)83(52(3)4,53(5)6)41-37-73-67-29-25-27-31-69(67)75(39-43-85(57(13)14,58(15)16)59(17)18)79-45-63(33-35-71(73)79)77-47-66(50-82)78(48-65(77)49-81)64-34-36-72-74(38-42-84(54(7)8,55(9)10)56(11)12)68-30-26-28-32-70(68)76(80(72)46-64)40-44-86(60(19)20,61(21)22)62(23)24/h25-36,45-62H,1-24H3
• InChIKey: YPXPMKGCFBVAPN-UHFFFAOYSA-N
• XLogP: 23.54
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1208.04
LogP ≤ 5	23.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 2,5-bis[9,10-bis[2-tri(propan-2-yl)silylethynyl]anthracen-2-yl]terephthalaldehyde?

The IUPAC name of 2,5-bis[9,10-bis[2-tri(propan-2-yl)silylethynyl]anthracen-2-yl]terephthalaldehyde (CID 138984209) is 2,5-bis[9,10-bis[2-tri(propan-2-yl)silylethynyl]anthracen-2-yl]terephthalaldehyde.

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

The canonical SMILES for 2,5-bis[9,10-bis[2-tri(propan-2-yl)silylethynyl]anthracen-2-yl]terephthalaldehyde is CC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3cc(C=O)c(-c4ccc5c(C#C[Si](C(C)C)(C(C)C)C(C)C)c6ccccc6c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5c4)cc3C=O)ccc12)(C(C)C)C(C)C.

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

The InChIKey is YPXPMKGCFBVAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H102O2Si4/c1-51(2)83(52(3)4,53(5)6)41-37-73-67-29-25-27-31-69(67)75(39-43-85(57(13)14,58(15)16)59(17)18)79-45-63(33-35-71(73)79)77-47-66(50-82)78(48-65(77)49-81)64-34-36-72-74(38-42-84(54(7)8,55(9)10)56(11)12)68-30-26-28-32-70(68)76(80(72)46-64)40-44-86(60(19)20,61(21)22)62(23)24/h25-36,45-62H,1-24H3.

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

2,5-bis[9,10-bis[2-tri(propan-2-yl)silylethynyl]anthracen-2-yl]terephthalaldehyde has a molecular weight of 1208.04 g/mol, XLogP of 23.54, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[9,10-bis[2-tri(propan-2-yl)silylethynyl]anthracen-2-yl]terephthalaldehyde is sourced from PubChem (CID 138984209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).