4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol

C42H60O3Si — CID 102318732

About 4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol

4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 102318732) has the molecular formula C42H60O3Si and a molecular weight of 641.03 g/mol. Its IUPAC name is 4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol
• PubChem CID: 102318732
• Molecular Formula: C42H60O3Si
• Molecular Weight: 641.03 g/mol
• Exact Mass: 640.43
• IUPAC Name: 4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol
• SMILES: CCCCCCOc1cc(C#CC(C)(C)O)c(OCCCCCC)cc1C#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C42H60O3Si/c1-11-13-15-17-28-44-40-32-39(25-27-42(9,10)43)41(45-29-18-16-14-12-2)31-38(40)24-23-36-19-21-37(22-20-36)26-30-46(33(3)4,34(5)6)35(7)8/h19-22,31-35,43H,11-18,28-29H2,1-10H3
• InChIKey: ZBPNPPCAAXBZTM-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.03
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol (CID 102318732) is 4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol is CCCCCCOc1cc(C#CC(C)(C)O)c(OCCCCCC)cc1C#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1.

What is the InChIKey of 4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol?

The InChIKey is ZBPNPPCAAXBZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O3Si/c1-11-13-15-17-28-44-40-32-39(25-27-42(9,10)43)41(45-29-18-16-14-12-2)31-38(40)24-23-36-19-21-37(22-20-36)26-30-46(33(3)4,34(5)6)35(7)8/h19-22,31-35,43H,11-18,28-29H2,1-10H3.

What are the key properties of 4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol?

4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 641.03 g/mol, XLogP of 10.70, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 102318732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).