tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate

C49H56F2O6Si — CID 168851685

IUPACtritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate
SMILESCc1ccc2c(c1)C(C)(C)c1c3c(c4cc(F)ccc4c1-2)OC(c1ccc(F)cc1)(c1ccc(OCCO[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)cc1)C=C3
InChIInChI=1S/C49H56F2O6Si/c1-31-13-23-38-41(29-31)48(11,12)43-39-25-26-49(32-14-18-34(50)19-15-32,54-44(39)40-30-35(51)20-24-37(40)42(38)43)33-16-21-36(22-17-33)52-27-28-53-58(55-45(2,3)4,56-46(5,6)7)57-47(8,9)10/h13-26,29-30H,27-28H2,1-12H3
InChIKeyLZKMVVRRKSZQQD-UHFFFAOYSA-N
MW807.06 g/mol
LogP12.36
Rot. Bonds10

About tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate

tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate (PubChem CID 168851685) has the molecular formula C49H56F2O6Si and a molecular weight of 807.06 g/mol. Its IUPAC name is tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate.

Molecular Properties

Compound Nametritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate
PubChem CID168851685
Molecular FormulaC49H56F2O6Si
Molecular Weight807.06 g/mol
Exact Mass806.38
IUPAC Nametritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate
SMILESCc1ccc2c(c1)C(C)(C)c1c3c(c4cc(F)ccc4c1-2)OC(c1ccc(F)cc1)(c1ccc(OCCO[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)cc1)C=C3
InChIInChI=1S/C49H56F2O6Si/c1-31-13-23-38-41(29-31)48(11,12)43-39-25-26-49(32-14-18-34(50)19-15-32,54-44(39)40-30-35(51)20-24-37(40)42(38)43)33-16-21-36(22-17-33)52-27-28-53-58(55-45(2,3)4,56-46(5,6)7)57-47(8,9)10/h13-26,29-30H,27-28H2,1-12H3
InChIKeyLZKMVVRRKSZQQD-UHFFFAOYSA-N
XLogP12.36
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.06
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate 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 tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate?
The IUPAC name of tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate (CID 168851685) is tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate.
What is the SMILES notation for tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate?
The canonical SMILES for tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate is Cc1ccc2c(c1)C(C)(C)c1c3c(c4cc(F)ccc4c1-2)OC(c1ccc(F)cc1)(c1ccc(OCCO[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)cc1)C=C3.
What is the InChIKey of tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate?
The InChIKey is LZKMVVRRKSZQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56F2O6Si/c1-31-13-23-38-41(29-31)48(11,12)43-39-25-26-49(32-14-18-34(50)19-15-32,54-44(39)40-30-35(51)20-24-37(40)42(38)43)33-16-21-36(22-17-33)52-27-28-53-58(55-45(2,3)4,56-46(5,6)7)57-47(8,9)10/h13-26,29-30H,27-28H2,1-12H3.
What are the key properties of tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate?
tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate has a molecular weight of 807.06 g/mol, XLogP of 12.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 2-[4-[10-fluoro-5-(4-fluorophenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenoxy]ethyl silicate is sourced from PubChem (CID 168851685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).