[3-[2-[4-[21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane

C56H70F2O7Si — CID 171403203

About [3-[2-[4-[21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane

[3-[2-[4-[21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane (PubChem CID 171403203) has the molecular formula C56H70F2O7Si and a molecular weight of 921.25 g/mol. Its IUPAC name is [3-[2-[4-[21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane.

Molecular Properties

• Compound Name: [3-[2-[4-[21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane
• PubChem CID: 171403203
• Molecular Formula: C56H70F2O7Si
• Molecular Weight: 921.25 g/mol
• Exact Mass: 920.49
• IUPAC Name: [3-[2-[4-[21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane
• SMILES: CCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OCCOC(C)(C)CC[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)cc2)C=C1
• InChI: InChI=1S/C56H70F2O7Si/c1-15-55(16-2)47-36-40(58)22-28-44(47)48-43-27-21-39(57)35-46(43)50-45(49(48)55)29-30-56(62-50,37-17-23-41(59-14)24-18-37)38-19-25-42(26-20-38)60-32-33-61-54(12,13)31-34-66(63-51(3,4)5,64-52(6,7)8)65-53(9,10)11/h17-30,35-36H,15-16,31-34H2,1-14H3
• InChIKey: QCRLDXDHRWCHBE-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.25
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane?

The IUPAC name of [3-[2-[4-[21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane (CID 171403203) is [3-[2-[4-[21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane.

What is the SMILES notation for [3-[2-[4-[21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane?

The canonical SMILES for [3-[2-[4-[21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane is CCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OCCOC(C)(C)CC[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)cc2)C=C1.

What is the InChIKey of [3-[2-[4-[21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane?

The InChIKey is QCRLDXDHRWCHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70F2O7Si/c1-15-55(16-2)47-36-40(58)22-28-44(47)48-43-27-21-39(57)35-46(43)50-45(49(48)55)29-30-56(62-50,37-17-23-41(59-14)24-18-37)38-19-25-42(26-20-38)60-32-33-61-54(12,13)31-34-66(63-51(3,4)5,64-52(6,7)8)65-53(9,10)11/h17-30,35-36H,15-16,31-34H2,1-14H3.

What are the key properties of [3-[2-[4-[21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane?

[3-[2-[4-[21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane has a molecular weight of 921.25 g/mol, XLogP of 14.51, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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]ethoxy]-3-methylbutyl]-tris[(2-methylpropan-2-yl)oxy]silane is sourced from PubChem (CID 171403203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).