[3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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

C96H118N2O18Si2 — CID 166050014

IUPAC[3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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
SMILESCO[Si](CC1CCCC(OC(=O)C(CC(C)C)N2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(CC(C)C)C(=O)OC2CCCC(C[Si](OC)(OC)OC)C2)C6=O)C1)(OC)OC
InChIInChI=1S/C96H118N2O18Si2/c1-55(2)45-73(91(103)115-67-27-23-25-57(47-67)53-117(105-17,106-18)107-19)97-87(99)69-49-75(111-63-37-29-59(30-38-63)93(5,6)7)81-83-77(113-65-41-33-61(34-42-65)95(11,12)13)51-71-80-72(90(102)98(89(71)101)74(46-56(3)4)92(104)116-68-28-24-26-58(48-68)54-118(108-20,109-21)110-22)52-78(114-66-43-35-62(36-44-66)96(14,15)16)84(86(80)83)82-76(50-70(88(97)100)79(69)85(81)82)112-64-39-31-60(32-40-64)94(8,9)10/h29-44,49-52,55-58,67-68,73-74H,23-28,45-48,53-54H2,1-22H3
InChIKeyBKOOBNVJHSACPU-UHFFFAOYSA-N
MW1644.17 g/mol
LogP22.08
Rot. Bonds28

About [3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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

[3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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 166050014) has the molecular formula C96H118N2O18Si2 and a molecular weight of 1644.17 g/mol. Its IUPAC name is [3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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[3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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 CID166050014
Molecular FormulaC96H118N2O18Si2
Molecular Weight1644.17 g/mol
Exact Mass1642.79
IUPAC Name[3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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
SMILESCO[Si](CC1CCCC(OC(=O)C(CC(C)C)N2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(CC(C)C)C(=O)OC2CCCC(C[Si](OC)(OC)OC)C2)C6=O)C1)(OC)OC
InChIInChI=1S/C96H118N2O18Si2/c1-55(2)45-73(91(103)115-67-27-23-25-57(47-67)53-117(105-17,106-18)107-19)97-87(99)69-49-75(111-63-37-29-59(30-38-63)93(5,6)7)81-83-77(113-65-41-33-61(34-42-65)95(11,12)13)51-71-80-72(90(102)98(89(71)101)74(46-56(3)4)92(104)116-68-28-24-26-58(48-68)54-118(108-20,109-21)110-22)52-78(114-66-43-35-62(36-44-66)96(14,15)16)84(86(80)83)82-76(50-70(88(97)100)79(69)85(81)82)112-64-39-31-60(32-40-64)94(8,9)10/h29-44,49-52,55-58,67-68,73-74H,23-28,45-48,53-54H2,1-22H3
InChIKeyBKOOBNVJHSACPU-UHFFFAOYSA-N
XLogP22.08
TPSA219.66 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.17
LogP ≤ 522.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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'}

Analyze [3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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 [3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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 166050014) is [3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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 [3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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 [3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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](CC1CCCC(OC(=O)C(CC(C)C)N2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(CC(C)C)C(=O)OC2CCCC(C[Si](OC)(OC)OC)C2)C6=O)C1)(OC)OC.
What is the InChIKey of [3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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 BKOOBNVJHSACPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H118N2O18Si2/c1-55(2)45-73(91(103)115-67-27-23-25-57(47-67)53-117(105-17,106-18)107-19)97-87(99)69-49-75(111-63-37-29-59(30-38-63)93(5,6)7)81-83-77(113-65-41-33-61(34-42-65)95(11,12)13)51-71-80-72(90(102)98(89(71)101)74(46-56(3)4)92(104)116-68-28-24-26-58(48-68)54-118(108-20,109-21)110-22)52-78(114-66-43-35-62(36-44-66)96(14,15)16)84(86(80)83)82-76(50-70(88(97)100)79(69)85(81)82)112-64-39-31-60(32-40-64)94(8,9)10/h29-44,49-52,55-58,67-68,73-74H,23-28,45-48,53-54H2,1-22H3.
What are the key properties of [3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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?
[3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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 1644.17 g/mol, XLogP of 22.08, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trimethoxysilylmethyl)cyclohexyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-oxo-1-[3-(trimethoxysilylmethyl)cyclohexyl]oxypentan-2-yl]-6,8,17,19-tetraoxo-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 166050014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).