[11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane

C62H55FN3OSSi+ — CID 174080546

IUPAC[11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane
SMILESC=C1CC2C(CCc3ccc4c(oc5c(F)cc(-c6ccccc6)cc54)c3C3N1c1ccccc1N3c1ccc3sc4ccccc4c3c1)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C62H55FN3OSSi/c1-37(2)30-42-34-55-45-19-11-10-18-44(45)46-27-24-40-25-28-48-50-32-41(39-16-8-7-9-17-39)33-51(63)60(50)67-61(48)59(40)62-65(38(3)31-54(46)64(55)36-58(42)69(4,5)6)52-21-13-14-22-53(52)66(62)43-26-29-57-49(35-43)47-20-12-15-23-56(47)68-57/h7-23,25-26,28-29,32-37,46,54,62H,3,24,27,30-31H2,1-2,4-6H3/q+1
InChIKeyCWJRYLNPGUTODT-UHFFFAOYSA-N
MW937.29 g/mol
LogP16.30
Rot. Bonds5

About [11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane

[11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane (PubChem CID 174080546) has the molecular formula C62H55FN3OSSi+ and a molecular weight of 937.29 g/mol. Its IUPAC name is [11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane.

Molecular Properties

Compound Name[11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane
PubChem CID174080546
Molecular FormulaC62H55FN3OSSi+
Molecular Weight937.29 g/mol
Exact Mass936.38
IUPAC Name[11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane
SMILESC=C1CC2C(CCc3ccc4c(oc5c(F)cc(-c6ccccc6)cc54)c3C3N1c1ccccc1N3c1ccc3sc4ccccc4c3c1)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C62H55FN3OSSi/c1-37(2)30-42-34-55-45-19-11-10-18-44(45)46-27-24-40-25-28-48-50-32-41(39-16-8-7-9-17-39)33-51(63)60(50)67-61(48)59(40)62-65(38(3)31-54(46)64(55)36-58(42)69(4,5)6)52-21-13-14-22-53(52)66(62)43-26-29-57-49(35-43)47-20-12-15-23-56(47)68-57/h7-23,25-26,28-29,32-37,46,54,62H,3,24,27,30-31H2,1-2,4-6H3/q+1
InChIKeyCWJRYLNPGUTODT-UHFFFAOYSA-N
XLogP16.30
TPSA23.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.29
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane 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 [11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane?
The IUPAC name of [11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane (CID 174080546) is [11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane.
What is the SMILES notation for [11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane?
The canonical SMILES for [11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane is C=C1CC2C(CCc3ccc4c(oc5c(F)cc(-c6ccccc6)cc54)c3C3N1c1ccccc1N3c1ccc3sc4ccccc4c3c1)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12.
What is the InChIKey of [11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane?
The InChIKey is CWJRYLNPGUTODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H55FN3OSSi/c1-37(2)30-42-34-55-45-19-11-10-18-44(45)46-27-24-40-25-28-48-50-32-41(39-16-8-7-9-17-39)33-51(63)60(50)67-61(48)59(40)62-65(38(3)31-54(46)64(55)36-58(42)69(4,5)6)52-21-13-14-22-53(52)66(62)43-26-29-57-49(35-43)47-20-12-15-23-56(47)68-57/h7-23,25-26,28-29,32-37,46,54,62H,3,24,27,30-31H2,1-2,4-6H3/q+1.
What are the key properties of [11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane?
[11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane has a molecular weight of 937.29 g/mol, XLogP of 16.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [11-dibenzothiophen-2-yl-17-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-15-oxa-4,11-diaza-40-azonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-pentadecaen-38-yl]-trimethylsilane is sourced from PubChem (CID 174080546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).