[[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane

C60H57F8NO2Si2 — CID 102228865

IUPAC[[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC(c1cc(F)cc(F)c1)(c1cc(F)cc(F)c1)c1cc2ccccc2c2c1CNCc1c(C(O[Si](CC)(CC)CC)(c3cc(F)cc(F)c3)c3cc(F)cc(F)c3)cc3ccccc3c1-2
InChIInChI=1S/C60H57F8NO2Si2/c1-7-72(8-2,9-3)70-59(39-23-43(61)31-44(62)24-39,40-25-45(63)32-46(64)26-40)55-21-37-17-13-15-19-51(37)57-53(55)35-69-36-54-56(22-38-18-14-16-20-52(38)58(54)57)60(71-73(10-4,11-5)12-6,41-27-47(65)33-48(66)28-41)42-29-49(67)34-50(68)30-42/h13-34,69H,7-12,35-36H2,1-6H3
InChIKeyIBNKLDRDKXICSV-UHFFFAOYSA-N
MW1032.28 g/mol
LogP17.00
Rot. Bonds16

About [[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane

[[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane (PubChem CID 102228865) has the molecular formula C60H57F8NO2Si2 and a molecular weight of 1032.28 g/mol. Its IUPAC name is [[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane.

Molecular Properties

Compound Name[[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane
PubChem CID102228865
Molecular FormulaC60H57F8NO2Si2
Molecular Weight1032.28 g/mol
Exact Mass1031.38
IUPAC Name[[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC(c1cc(F)cc(F)c1)(c1cc(F)cc(F)c1)c1cc2ccccc2c2c1CNCc1c(C(O[Si](CC)(CC)CC)(c3cc(F)cc(F)c3)c3cc(F)cc(F)c3)cc3ccccc3c1-2
InChIInChI=1S/C60H57F8NO2Si2/c1-7-72(8-2,9-3)70-59(39-23-43(61)31-44(62)24-39,40-25-45(63)32-46(64)26-40)55-21-37-17-13-15-19-51(37)57-53(55)35-69-36-54-56(22-38-18-14-16-20-52(38)58(54)57)60(71-73(10-4,11-5)12-6,41-27-47(65)33-48(66)28-41)42-29-49(67)34-50(68)30-42/h13-34,69H,7-12,35-36H2,1-6H3
InChIKeyIBNKLDRDKXICSV-UHFFFAOYSA-N
XLogP17.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.28
LogP ≤ 517.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane?
The IUPAC name of [[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane (CID 102228865) is [[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane.
What is the SMILES notation for [[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane?
The canonical SMILES for [[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane is CC[Si](CC)(CC)OC(c1cc(F)cc(F)c1)(c1cc(F)cc(F)c1)c1cc2ccccc2c2c1CNCc1c(C(O[Si](CC)(CC)CC)(c3cc(F)cc(F)c3)c3cc(F)cc(F)c3)cc3ccccc3c1-2.
What is the InChIKey of [[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane?
The InChIKey is IBNKLDRDKXICSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57F8NO2Si2/c1-7-72(8-2,9-3)70-59(39-23-43(61)31-44(62)24-39,40-25-45(63)32-46(64)26-40)55-21-37-17-13-15-19-51(37)57-53(55)35-69-36-54-56(22-38-18-14-16-20-52(38)58(54)57)60(71-73(10-4,11-5)12-6,41-27-47(65)33-48(66)28-41)42-29-49(67)34-50(68)30-42/h13-34,69H,7-12,35-36H2,1-6H3.
What are the key properties of [[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane?
[[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane has a molecular weight of 1032.28 g/mol, XLogP of 17.00, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[16-[bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(3,5-difluorophenyl)methoxy]-triethylsilane is sourced from PubChem (CID 102228865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).