tritert-butyl 2-[4-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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

C49H56F2O7Si — CID 168851862

IUPACtritert-butyl 2-[4-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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
SMILESCOc1ccc(C2(c3ccc(OCCO[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)cc3)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccc(F)cc2C4(C)C)cc1
InChIInChI=1S/C49H56F2O7Si/c1-45(2,3)56-59(57-46(4,5)6,58-47(7,8)9)54-28-27-53-36-21-15-32(16-22-36)49(31-13-19-35(52-12)20-14-31)26-25-39-43-42(37-23-17-33(50)29-40(37)44(39)55-49)38-24-18-34(51)30-41(38)48(43,10)11/h13-26,29-30H,27-28H2,1-12H3
InChIKeyDSWALBPMJOAIJP-UHFFFAOYSA-N
MW823.06 g/mol
LogP12.06
Rot. Bonds11

About tritert-butyl 2-[4-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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 168851862) has the molecular formula C49H56F2O7Si and a molecular weight of 823.06 g/mol. Its IUPAC name is tritert-butyl 2-[4-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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 CID168851862
Molecular FormulaC49H56F2O7Si
Molecular Weight823.06 g/mol
Exact Mass822.38
IUPAC Nametritert-butyl 2-[4-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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
SMILESCOc1ccc(C2(c3ccc(OCCO[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)cc3)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccc(F)cc2C4(C)C)cc1
InChIInChI=1S/C49H56F2O7Si/c1-45(2,3)56-59(57-46(4,5)6,58-47(7,8)9)54-28-27-53-36-21-15-32(16-22-36)49(31-13-19-35(52-12)20-14-31)26-25-39-43-42(37-23-17-33(50)29-40(37)44(39)55-49)38-24-18-34(51)30-41(38)48(43,10)11/h13-26,29-30H,27-28H2,1-12H3
InChIKeyDSWALBPMJOAIJP-UHFFFAOYSA-N
XLogP12.06
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.06
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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

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Related Compounds

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CID 3104876
9,10,19,20,35,36-Hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene
CID 102424672
7,7'-bis[(E)-2-(2-fluorophenyl)ethenyl]-4,4'-dimethoxy-3,3'-spirobi[1,2-dihydroindene]
CID 132583793
3,3-Bis(4-fluorophenyl)-5-[2-(2-methoxy-3-naphthyl)ethenyl][3h]naphtho[2,1-b]pyran
CID 156025920
1,2-Bis[3,3bis(4-fluorophenyl)-[3h]naphtho[2,1-b]pyran-5-yl]ethylene
CID 156025958
(8R,9S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-2-[(Z)-3,3,3-trifluoroprop-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 178338351
Crownpak CR
CID 13797973
2-(2-Fluorophenyl)-2-(4-methoxyphenyl)-2H-1-oxatetraphene
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3-(2-Fluorophenyl)-8,9-dimethoxy-3,6-bis(4-methoxyphenyl)benzo[f]chromene
CID 12081200
3-(2-Fluorophenyl)-8,9-dimethoxy-3-(4-methoxyphenyl)-6-phenylbenzo[f]chromene
CID 12081202
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Frequently Asked Questions

What is the IUPAC name of tritert-butyl 2-[4-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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 168851862) is tritert-butyl 2-[4-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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 COc1ccc(C2(c3ccc(OCCO[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)cc3)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccc(F)cc2C4(C)C)cc1.
What is the InChIKey of tritert-butyl 2-[4-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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 DSWALBPMJOAIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56F2O7Si/c1-45(2,3)56-59(57-46(4,5)6,58-47(7,8)9)54-28-27-53-36-21-15-32(16-22-36)49(31-13-19-35(52-12)20-14-31)26-25-39-43-42(37-23-17-33(50)29-40(37)44(39)55-49)38-24-18-34(51)30-41(38)48(43,10)11/h13-26,29-30H,27-28H2,1-12H3.
What are the key properties of tritert-butyl 2-[4-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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 823.06 g/mol, XLogP of 12.06, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 2-[4-[10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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 168851862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).