[3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane

C68H84F3NO9Si — CID 174078080

IUPAC[3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane
SMILESCCC1(CC)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2c1c1c(c3cc(OC)c(OC)cc23)OC(c2ccc(OCCOC(C)(C)CC[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)cc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C68H84F3NO9Si/c1-16-66(17-2)56-42-46(45-18-21-49(22-19-45)68(69,70)71)20-31-52(56)59-54-43-57(73-14)58(74-15)44-55(54)61-53(60(59)66)32-33-67(78-61,47-23-27-50(28-24-47)72-35-37-75-38-36-72)48-25-29-51(30-26-48)76-39-40-77-65(12,13)34-41-82(79-62(3,4)5,80-63(6,7)8)81-64(9,10)11/h18-33,42-44H,16-17,34-41H2,1-15H3
InChIKeyYZJDFZBCHDYIPI-UHFFFAOYSA-N
MW1144.50 g/mol
LogP16.76
Rot. Bonds19

About [3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane

[3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane (PubChem CID 174078080) has the molecular formula C68H84F3NO9Si and a molecular weight of 1144.50 g/mol. Its IUPAC name is [3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane.

Molecular Properties

Compound Name[3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane
PubChem CID174078080
Molecular FormulaC68H84F3NO9Si
Molecular Weight1144.50 g/mol
Exact Mass1143.59
IUPAC Name[3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane
SMILESCCC1(CC)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2c1c1c(c3cc(OC)c(OC)cc23)OC(c2ccc(OCCOC(C)(C)CC[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)cc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C68H84F3NO9Si/c1-16-66(17-2)56-42-46(45-18-21-49(22-19-45)68(69,70)71)20-31-52(56)59-54-43-57(73-14)58(74-15)44-55(54)61-53(60(59)66)32-33-67(78-61,47-23-27-50(28-24-47)72-35-37-75-38-36-72)48-25-29-51(30-26-48)76-39-40-77-65(12,13)34-41-82(79-62(3,4)5,80-63(6,7)8)81-64(9,10)11/h18-33,42-44H,16-17,34-41H2,1-15H3
InChIKeyYZJDFZBCHDYIPI-UHFFFAOYSA-N
XLogP16.76
TPSA86.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.50
LogP ≤ 516.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane?
The IUPAC name of [3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane (CID 174078080) is [3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane.
What is the SMILES notation for [3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane?
The canonical SMILES for [3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane is CCC1(CC)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2c1c1c(c3cc(OC)c(OC)cc23)OC(c2ccc(OCCOC(C)(C)CC[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)cc2)(c2ccc(N3CCOCC3)cc2)C=C1.
What is the InChIKey of [3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane?
The InChIKey is YZJDFZBCHDYIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H84F3NO9Si/c1-16-66(17-2)56-42-46(45-18-21-49(22-19-45)68(69,70)71)20-31-52(56)59-54-43-57(73-14)58(74-15)44-55(54)61-53(60(59)66)32-33-67(78-61,47-23-27-50(28-24-47)72-35-37-75-38-36-72)48-25-29-51(30-26-48)76-39-40-77-65(12,13)34-41-82(79-62(3,4)5,80-63(6,7)8)81-64(9,10)11/h18-33,42-44H,16-17,34-41H2,1-15H3.
What are the key properties of [3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane?
[3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane has a molecular weight of 1144.50 g/mol, XLogP of 16.76, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-morpholin-4-ylphenyl)-18-[4-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenoxy]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane is sourced from PubChem (CID 174078080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).