[2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate

C114H126O20 — CID 58690043

About [2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate

[2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate (PubChem CID 58690043) has the molecular formula C114H126O20 and a molecular weight of 1816.24 g/mol. Its IUPAC name is [2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate.

Molecular Properties

• Compound Name: [2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate
• PubChem CID: 58690043
• Molecular Formula: C114H126O20
• Molecular Weight: 1816.24 g/mol
• Exact Mass: 1814.88
• IUPAC Name: [2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate
• SMILES: CCC1(COCCCCCCOc2ccc(C#Cc3ccc(C(=O)Oc4cc(OC(=O)c5ccc(C#Cc6ccc(OCCCCCCOCC7(CC)COC7)cc6)cc5)c(OC(=O)c5ccc(C#Cc6ccc(OCCCCCCOCC7(CC)COC7)cc6)cc5)cc4OC(=O)c4ccc(C#Cc5ccc(OCCCCCCOCC6(CC)COC6)cc5)cc4)cc3)cc2)COC1
• InChI: InChI=1S/C114H126O20/c1-5-111(79-123-80-111)75-119-65-17-9-13-21-69-127-99-57-41-91(42-58-99)29-25-87-33-49-95(50-34-87)107(115)131-103-73-105(133-109(117)97-53-37-89(38-54-97)27-31-93-45-61-101(62-46-93)129-71-23-15-11-19-67-121-77-113(7-3)83-125-84-113)106(134-110(118)98-55-39-90(40-56-98)28-32-94-47-63-102(64-48-94)130-72-24-16-12-20-68-122-78-114(8-4)85-126-86-114)74-104(103)132-108(116)96-51-35-88(36-52-96)26-30-92-43-59-100(60-44-92)128-70-22-14-10-18-66-120-76-112(6-2)81-124-82-112/h33-64,73-74H,5-24,65-72,75-86H2,1-4H3
• InChIKey: GDCCVJDCKFEGEO-UHFFFAOYSA-N
• XLogP: 21.69
• TPSA: 215.96 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 52
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.24
LogP ≤ 5	21.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate?

The IUPAC name of [2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate (CID 58690043) is [2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate.

What is the SMILES notation for [2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate?

The canonical SMILES for [2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate is CCC1(COCCCCCCOc2ccc(C#Cc3ccc(C(=O)Oc4cc(OC(=O)c5ccc(C#Cc6ccc(OCCCCCCOCC7(CC)COC7)cc6)cc5)c(OC(=O)c5ccc(C#Cc6ccc(OCCCCCCOCC7(CC)COC7)cc6)cc5)cc4OC(=O)c4ccc(C#Cc5ccc(OCCCCCCOCC6(CC)COC6)cc5)cc4)cc3)cc2)COC1.

What is the InChIKey of [2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate?

The InChIKey is GDCCVJDCKFEGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H126O20/c1-5-111(79-123-80-111)75-119-65-17-9-13-21-69-127-99-57-41-91(42-58-99)29-25-87-33-49-95(50-34-87)107(115)131-103-73-105(133-109(117)97-53-37-89(38-54-97)27-31-93-45-61-101(62-46-93)129-71-23-15-11-19-67-121-77-113(7-3)83-125-84-113)106(134-110(118)98-55-39-90(40-56-98)28-32-94-47-63-102(64-48-94)130-72-24-16-12-20-68-122-78-114(8-4)85-126-86-114)74-104(103)132-108(116)96-51-35-88(36-52-96)26-30-92-43-59-100(60-44-92)128-70-22-14-10-18-66-120-76-112(6-2)81-124-82-112/h33-64,73-74H,5-24,65-72,75-86H2,1-4H3.

What are the key properties of [2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate?

[2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate has a molecular weight of 1816.24 g/mol, XLogP of 21.69, 52 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate is sourced from PubChem (CID 58690043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).