[[16-[bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane

C54H33F20NO2Si2 — CID 135084702

IUPAC[[16-[bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane
SMILESC[Si](C)(C)OC(c1cc2ccccc2c2c1CNCc1c(C(O[Si](C)(C)C)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc3ccccc3c1-2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C54H33F20NO2Si2/c1-78(2,3)76-53(29-33(55)41(63)49(71)42(64)34(29)56,30-35(57)43(65)50(72)44(66)36(30)58)25-15-19-11-7-9-13-21(19)27-23(25)17-75-18-24-26(16-20-12-8-10-14-22(20)28(24)27)54(77-79(4,5)6,31-37(59)45(67)51(73)46(68)38(31)60)32-39(61)47(69)52(74)48(70)40(32)62/h7-16,75H,17-18H2,1-6H3
InChIKeyZAOLKBLUGXHWEH-UHFFFAOYSA-N
MW1163.99 g/mol
LogP16.33
Rot. Bonds10

About [[16-[bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane

[[16-[bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane (PubChem CID 135084702) has the molecular formula C54H33F20NO2Si2 and a molecular weight of 1163.99 g/mol. Its IUPAC name is [[16-[bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane.

Molecular Properties

Compound Name[[16-[bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane
PubChem CID135084702
Molecular FormulaC54H33F20NO2Si2
Molecular Weight1163.99 g/mol
Exact Mass1163.17
IUPAC Name[[16-[bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane
SMILESC[Si](C)(C)OC(c1cc2ccccc2c2c1CNCc1c(C(O[Si](C)(C)C)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc3ccccc3c1-2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C54H33F20NO2Si2/c1-78(2,3)76-53(29-33(55)41(63)49(71)42(64)34(29)56,30-35(57)43(65)50(72)44(66)36(30)58)25-15-19-11-7-9-13-21(19)27-23(25)17-75-18-24-26(16-20-12-8-10-14-22(20)28(24)27)54(77-79(4,5)6,31-37(59)45(67)51(73)46(68)38(31)60)32-39(61)47(69)52(74)48(70)40(32)62/h7-16,75H,17-18H2,1-6H3
InChIKeyZAOLKBLUGXHWEH-UHFFFAOYSA-N
XLogP16.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001163.99
LogP ≤ 516.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane?
The IUPAC name of [[16-[bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane (CID 135084702) is [[16-[bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane.
What is the SMILES notation for [[16-[bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane?
The canonical SMILES for [[16-[bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane is C[Si](C)(C)OC(c1cc2ccccc2c2c1CNCc1c(C(O[Si](C)(C)C)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc3ccccc3c1-2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [[16-[bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane?
The InChIKey is ZAOLKBLUGXHWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33F20NO2Si2/c1-78(2,3)76-53(29-33(55)41(63)49(71)42(64)34(29)56,30-35(57)43(65)50(72)44(66)36(30)58)25-15-19-11-7-9-13-21(19)27-23(25)17-75-18-24-26(16-20-12-8-10-14-22(20)28(24)27)54(77-79(4,5)6,31-37(59)45(67)51(73)46(68)38(31)60)32-39(61)47(69)52(74)48(70)40(32)62/h7-16,75H,17-18H2,1-6H3.
What are the key properties of [[16-[bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane?
[[16-[bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane has a molecular weight of 1163.99 g/mol, XLogP of 16.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[16-[bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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(2,3,4,5,6-pentafluorophenyl)methoxy]-trimethylsilane is sourced from PubChem (CID 135084702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).