[11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane

C58H56FN3SSi+2 — CID 174080604

IUPAC[11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
SMILESC=C1CC2C(CCc3ccc4c(sc5cc(-c6ccc(F)cc6)ccc54)c3-c3n1c1ccccc1[n+]3-c1c(C(C)C)cccc1C(C)C)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12
InChIInChI=1S/C58H56FN3SSi/c1-35(2)43-16-13-17-44(36(3)4)56(43)62-52-19-12-11-18-51(52)61-37(5)32-53-47(45-14-9-10-15-46(45)50-31-27-42(34-60(50)53)64(6,7)8)28-22-39-23-30-49-48-29-24-40(38-20-25-41(59)26-21-38)33-54(48)63-57(49)55(39)58(61)62/h9-21,23-27,29-31,33-36,47,53H,5,22,28,32H2,1-4,6-8H3/q+2
InChIKeyWIZCVHBGDZWULK-UHFFFAOYSA-N
MW874.26 g/mol
LogP14.65
Rot. Bonds5

About [11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane

[11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane (PubChem CID 174080604) has the molecular formula C58H56FN3SSi+2 and a molecular weight of 874.26 g/mol. Its IUPAC name is [11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane.

Molecular Properties

Compound Name[11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
PubChem CID174080604
Molecular FormulaC58H56FN3SSi+2
Molecular Weight874.26 g/mol
Exact Mass873.39
IUPAC Name[11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
SMILESC=C1CC2C(CCc3ccc4c(sc5cc(-c6ccc(F)cc6)ccc54)c3-c3n1c1ccccc1[n+]3-c1c(C(C)C)cccc1C(C)C)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12
InChIInChI=1S/C58H56FN3SSi/c1-35(2)43-16-13-17-44(36(3)4)56(43)62-52-19-12-11-18-51(52)61-37(5)32-53-47(45-14-9-10-15-46(45)50-31-27-42(34-60(50)53)64(6,7)8)28-22-39-23-30-49-48-29-24-40(38-20-25-41(59)26-21-38)33-54(48)63-57(49)55(39)58(61)62/h9-21,23-27,29-31,33-36,47,53H,5,22,28,32H2,1-4,6-8H3/q+2
InChIKeyWIZCVHBGDZWULK-UHFFFAOYSA-N
XLogP14.65
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.26
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?
The IUPAC name of [11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane (CID 174080604) is [11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane.
What is the SMILES notation for [11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?
The canonical SMILES for [11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane is C=C1CC2C(CCc3ccc4c(sc5cc(-c6ccc(F)cc6)ccc54)c3-c3n1c1ccccc1[n+]3-c1c(C(C)C)cccc1C(C)C)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12.
What is the InChIKey of [11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?
The InChIKey is WIZCVHBGDZWULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56FN3SSi/c1-35(2)43-16-13-17-44(36(3)4)56(43)62-52-19-12-11-18-51(52)61-37(5)32-53-47(45-14-9-10-15-46(45)50-31-27-42(34-60(50)53)64(6,7)8)28-22-39-23-30-49-48-29-24-40(38-20-25-41(59)26-21-38)33-54(48)63-57(49)55(39)58(61)62/h9-21,23-27,29-31,33-36,47,53H,5,22,28,32H2,1-4,6-8H3/q+2.
What are the key properties of [11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?
[11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane has a molecular weight of 874.26 g/mol, XLogP of 14.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[2,6-di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane is sourced from PubChem (CID 174080604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).