[4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate

C72H88N4O14Si4 — CID 158773948

About [4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate

[4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate (PubChem CID 158773948) has the molecular formula C72H88N4O14Si4 and a molecular weight of 1345.85 g/mol. Its IUPAC name is [4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate
• PubChem CID: 158773948
• Molecular Formula: C72H88N4O14Si4
• Molecular Weight: 1345.85 g/mol
• Exact Mass: 1344.54
• IUPAC Name: [4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate
• SMILES: CC(CCOC(=O)c1ccc(O)cc1)C[Si](C)(C)O[Si](C)(C)CC(C)CCOC(=O)c1ccc(O)cc1.[C-]#[N+]c1ccc(Oc2ccc(C(=O)OCCC(C)C[Si](C)(C)O[Si](C)(C)CC(C)CCOC(=O)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1[N+]#[C-]
• InChI: InChI=1S/C44H46N4O7Si2.C28H42O7Si2/c1-31(21-23-51-43(49)33-9-14-37(15-10-33)53-39-18-13-35(27-45)36(25-39)28-46)29-56(5,6)55-57(7,8)30-32(2)22-24-52-44(50)34-11-16-38(17-12-34)54-40-19-20-41(47-3)42(26-40)48-4;1-21(15-17-33-27(31)23-7-11-25(29)12-8-23)19-36(3,4)35-37(5,6)20-22(2)16-18-34-28(32)24-9-13-26(30)14-10-24/h9-20,25-26,31-32H,21-24,29-30H2,1-2,5-8H3;7-14,21-22,29-30H,15-20H2,1-6H3
• InChIKey: IQFRTQPRKJSMMN-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 238.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.85
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate?

The IUPAC name of [4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate (CID 158773948) is [4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate.

What is the SMILES notation for [4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate?

The canonical SMILES for [4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate is CC(CCOC(=O)c1ccc(O)cc1)C[Si](C)(C)O[Si](C)(C)CC(C)CCOC(=O)c1ccc(O)cc1.[C-]#[N+]c1ccc(Oc2ccc(C(=O)OCCC(C)C[Si](C)(C)O[Si](C)(C)CC(C)CCOC(=O)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1[N+]#[C-].

What is the InChIKey of [4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate?

The InChIKey is IQFRTQPRKJSMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N4O7Si2.C28H42O7Si2/c1-31(21-23-51-43(49)33-9-14-37(15-10-33)53-39-18-13-35(27-45)36(25-39)28-46)29-56(5,6)55-57(7,8)30-32(2)22-24-52-44(50)34-11-16-38(17-12-34)54-40-19-20-41(47-3)42(26-40)48-4;1-21(15-17-33-27(31)23-7-11-25(29)12-8-23)19-36(3,4)35-37(5,6)20-22(2)16-18-34-28(32)24-9-13-26(30)14-10-24/h9-20,25-26,31-32H,21-24,29-30H2,1-2,5-8H3;7-14,21-22,29-30H,15-20H2,1-6H3.

What are the key properties of [4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate?

[4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate has a molecular weight of 1345.85 g/mol, XLogP of 18.20, 32 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate is sourced from PubChem (CID 158773948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).