2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate

C94H86N2O18Si2 — CID 166049877

About 2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate

2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate (PubChem CID 166049877) has the molecular formula C94H86N2O18Si2 and a molecular weight of 1587.89 g/mol. Its IUPAC name is 2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate.

Molecular Properties

• Compound Name: 2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate
• PubChem CID: 166049877
• Molecular Formula: C94H86N2O18Si2
• Molecular Weight: 1587.89 g/mol
• Exact Mass: 1586.54
• IUPAC Name: 2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate
• SMILES: CO[Si](CCOC(=O)C(CC(C)C)N1C(=O)c2cc(Oc3ccc(-c4ccccc4)cc3)c3c4c(Oc5ccc(-c6ccccc6)cc5)cc5c6c(cc(Oc7ccc(-c8ccccc8)cc7)c(c7c(Oc8ccc(-c9ccccc9)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(C)C)C(=O)OCC[Si](OC)(OC)OC)C5=O)(OC)OC
• InChI: InChI=1S/C94H86N2O18Si2/c1-57(2)51-75(93(101)109-47-49-115(103-5,104-6)105-7)95-89(97)71-53-77(111-67-39-31-63(32-40-67)59-23-15-11-16-24-59)83-85-79(113-69-43-35-65(36-44-69)61-27-19-13-20-28-61)55-73-82-74(92(100)96(91(73)99)76(52-58(3)4)94(102)110-48-50-116(106-8,107-9)108-10)56-80(114-70-45-37-66(38-46-70)62-29-21-14-22-30-62)86(88(82)85)84-78(54-72(90(95)98)81(71)87(83)84)112-68-41-33-64(34-42-68)60-25-17-12-18-26-60/h11-46,53-58,75-76H,47-52H2,1-10H3
• InChIKey: NQFDEFXKPXVCIH-UHFFFAOYSA-N
• XLogP: 20.44
• TPSA: 219.66 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.89
LogP ≤ 5	20.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate?

The IUPAC name of 2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate (CID 166049877) is 2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate.

What is the SMILES notation for 2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate?

The canonical SMILES for 2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate is CO[Si](CCOC(=O)C(CC(C)C)N1C(=O)c2cc(Oc3ccc(-c4ccccc4)cc3)c3c4c(Oc5ccc(-c6ccccc6)cc5)cc5c6c(cc(Oc7ccc(-c8ccccc8)cc7)c(c7c(Oc8ccc(-c9ccccc9)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(C)C)C(=O)OCC[Si](OC)(OC)OC)C5=O)(OC)OC.

What is the InChIKey of 2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate?

The InChIKey is NQFDEFXKPXVCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H86N2O18Si2/c1-57(2)51-75(93(101)109-47-49-115(103-5,104-6)105-7)95-89(97)71-53-77(111-67-39-31-63(32-40-67)59-23-15-11-16-24-59)83-85-79(113-69-43-35-65(36-44-69)61-27-19-13-20-28-61)55-73-82-74(92(100)96(91(73)99)76(52-58(3)4)94(102)110-48-50-116(106-8,107-9)108-10)56-80(114-70-45-37-66(38-46-70)62-29-21-14-22-30-62)86(88(82)85)84-78(54-72(90(95)98)81(71)87(83)84)112-68-41-33-64(34-42-68)60-25-17-12-18-26-60/h11-46,53-58,75-76H,47-52H2,1-10H3.

What are the key properties of 2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate?

2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate has a molecular weight of 1587.89 g/mol, XLogP of 20.44, 32 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethoxysilylethyl 4-methyl-2-[18-[4-methyl-1-oxo-1-(2-trimethoxysilylethoxy)pentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis(4-phenylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate is sourced from PubChem (CID 166049877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).