[4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate

C58H62O14 — CID 59768991

About [4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate

[4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate (PubChem CID 59768991) has the molecular formula C58H62O14 and a molecular weight of 983.12 g/mol. Its IUPAC name is [4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate.

Molecular Properties

• Compound Name: [4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate
• PubChem CID: 59768991
• Molecular Formula: C58H62O14
• Molecular Weight: 983.12 g/mol
• Exact Mass: 982.41
• IUPAC Name: [4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate
• SMILES: CC(C)Oc1cc(OC(C)C)c(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6cc(OC(C)C)c(OC(C)C)cc6OC(C)C)cc5)cc4)cc3)cc2)cc1OC(C)C
• InChI: InChI=1S/C58H62O14/c1-33(2)63-49-31-53(67-37(9)10)51(65-35(5)6)29-47(49)57(61)71-45-25-17-41(18-26-45)55(59)69-43-21-13-39(14-22-43)40-15-23-44(24-16-40)70-56(60)42-19-27-46(28-20-42)72-58(62)48-30-52(66-36(7)8)54(68-38(11)12)32-50(48)64-34(3)4/h13-38H,1-12H3
• InChIKey: CBVXCLSXUBUOIY-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 160.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.12
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate?

The IUPAC name of [4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate (CID 59768991) is [4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate.

What is the SMILES notation for [4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate?

The canonical SMILES for [4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate is CC(C)Oc1cc(OC(C)C)c(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6cc(OC(C)C)c(OC(C)C)cc6OC(C)C)cc5)cc4)cc3)cc2)cc1OC(C)C.

What is the InChIKey of [4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate?

The InChIKey is CBVXCLSXUBUOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62O14/c1-33(2)63-49-31-53(67-37(9)10)51(65-35(5)6)29-47(49)57(61)71-45-25-17-41(18-26-45)55(59)69-43-21-13-39(14-22-43)40-15-23-44(24-16-40)70-56(60)42-19-27-46(28-20-42)72-58(62)48-30-52(66-36(7)8)54(68-38(11)12)32-50(48)64-34(3)4/h13-38H,1-12H3.

What are the key properties of [4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate?

[4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate has a molecular weight of 983.12 g/mol, XLogP of 12.95, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate is sourced from PubChem (CID 59768991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).