2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate

C76H76F6N2O20Si2 — CID 166049642

IUPAC2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate
SMILESCO[Si](COCCOC(=O)C(CC(F)(F)F)N1C(=O)c2cc(Oc3ccc(C)cc3C)c3c4c(Oc5ccc(C)cc5C)cc5c6c(cc(Oc7ccc(C)cc7C)c(c7c(Oc8ccc(C)cc8C)cc(c2c37)C1=O)c64)C(=O)N(C(CC(F)(F)F)C(=O)OCCOC[Si](OC)(OC)OC)C5=O)(OC)OC
InChIInChI=1S/C76H76F6N2O20Si2/c1-39-15-19-53(43(5)27-39)101-57-31-47-61-48(70(86)83(69(47)85)51(35-75(77,78)79)73(89)99-25-23-97-37-105(91-9,92-10)93-11)33-59(103-55-21-17-41(3)29-45(55)7)65-66-60(104-56-22-18-42(4)30-46(56)8)34-50-62-49(32-58(64(68(62)66)63(57)67(61)65)102-54-20-16-40(2)28-44(54)6)71(87)84(72(50)88)52(36-76(80,81)82)74(90)100-26-24-98-38-106(94-12,95-13)96-14/h15-22,27-34,51-52H,23-26,35-38H2,1-14H3
InChIKeyWVXWHYWLRNCYIL-UHFFFAOYSA-N
MW1507.60 g/mol
LogP15.16
Rot. Bonds30

About 2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate

2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate (PubChem CID 166049642) has the molecular formula C76H76F6N2O20Si2 and a molecular weight of 1507.60 g/mol. Its IUPAC name is 2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate.

Molecular Properties

Compound Name2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate
PubChem CID166049642
Molecular FormulaC76H76F6N2O20Si2
Molecular Weight1507.60 g/mol
Exact Mass1506.44
IUPAC Name2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate
SMILESCO[Si](COCCOC(=O)C(CC(F)(F)F)N1C(=O)c2cc(Oc3ccc(C)cc3C)c3c4c(Oc5ccc(C)cc5C)cc5c6c(cc(Oc7ccc(C)cc7C)c(c7c(Oc8ccc(C)cc8C)cc(c2c37)C1=O)c64)C(=O)N(C(CC(F)(F)F)C(=O)OCCOC[Si](OC)(OC)OC)C5=O)(OC)OC
InChIInChI=1S/C76H76F6N2O20Si2/c1-39-15-19-53(43(5)27-39)101-57-31-47-61-48(70(86)83(69(47)85)51(35-75(77,78)79)73(89)99-25-23-97-37-105(91-9,92-10)93-11)33-59(103-55-21-17-41(3)29-45(55)7)65-66-60(104-56-22-18-42(4)30-46(56)8)34-50-62-49(32-58(64(68(62)66)63(57)67(61)65)102-54-20-16-40(2)28-44(54)6)71(87)84(72(50)88)52(36-76(80,81)82)74(90)100-26-24-98-38-106(94-12,95-13)96-14/h15-22,27-34,51-52H,23-26,35-38H2,1-14H3
InChIKeyWVXWHYWLRNCYIL-UHFFFAOYSA-N
XLogP15.16
TPSA238.12 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001507.60
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate?
The IUPAC name of 2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate (CID 166049642) is 2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate.
What is the SMILES notation for 2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate?
The canonical SMILES for 2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate is CO[Si](COCCOC(=O)C(CC(F)(F)F)N1C(=O)c2cc(Oc3ccc(C)cc3C)c3c4c(Oc5ccc(C)cc5C)cc5c6c(cc(Oc7ccc(C)cc7C)c(c7c(Oc8ccc(C)cc8C)cc(c2c37)C1=O)c64)C(=O)N(C(CC(F)(F)F)C(=O)OCCOC[Si](OC)(OC)OC)C5=O)(OC)OC.
What is the InChIKey of 2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate?
The InChIKey is WVXWHYWLRNCYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H76F6N2O20Si2/c1-39-15-19-53(43(5)27-39)101-57-31-47-61-48(70(86)83(69(47)85)51(35-75(77,78)79)73(89)99-25-23-97-37-105(91-9,92-10)93-11)33-59(103-55-21-17-41(3)29-45(55)7)65-66-60(104-56-22-18-42(4)30-46(56)8)34-50-62-49(32-58(64(68(62)66)63(57)67(61)65)102-54-20-16-40(2)28-44(54)6)71(87)84(72(50)88)52(36-76(80,81)82)74(90)100-26-24-98-38-106(94-12,95-13)96-14/h15-22,27-34,51-52H,23-26,35-38H2,1-14H3.
What are the key properties of 2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate?
2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate has a molecular weight of 1507.60 g/mol, XLogP of 15.16, 30 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethoxysilylmethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-oxo-1-[2-(trimethoxysilylmethoxy)ethoxy]butan-2-yl]-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]butanoate is sourced from PubChem (CID 166049642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).