[18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane

C62H49F2N3SSi+2 — CID 174080611

IUPAC[18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(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-c3n(-c4c(-c5ccccc5)cc(F)c5ccccc45)c4ccccc4[n+]31)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12
InChIInChI=1S/C62H49F2N3SSi/c1-38-34-57-48(45-16-8-10-18-47(45)54-33-29-44(37-65(54)57)69(2,3)4)30-24-41-25-32-51-49-31-26-42(39-22-27-43(63)28-23-39)35-58(49)68-61(51)59(41)62-66(38)55-20-12-13-21-56(55)67(62)60-50-19-11-9-17-46(50)53(64)36-52(60)40-14-6-5-7-15-40/h5-23,25-29,31-33,35-37,48,57H,1,24,30,34H2,2-4H3/q+2
InChIKeyQQHYOLOYJKRZLH-UHFFFAOYSA-N
MW934.24 g/mol
LogP15.36
Rot. Bonds4

About [18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane

[18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane (PubChem CID 174080611) has the molecular formula C62H49F2N3SSi+2 and a molecular weight of 934.24 g/mol. Its IUPAC name is [18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane.

Molecular Properties

Compound Name[18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
PubChem CID174080611
Molecular FormulaC62H49F2N3SSi+2
Molecular Weight934.24 g/mol
Exact Mass933.34
IUPAC Name[18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(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-c3n(-c4c(-c5ccccc5)cc(F)c5ccccc45)c4ccccc4[n+]31)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12
InChIInChI=1S/C62H49F2N3SSi/c1-38-34-57-48(45-16-8-10-18-47(45)54-33-29-44(37-65(54)57)69(2,3)4)30-24-41-25-32-51-49-31-26-42(39-22-27-43(63)28-23-39)35-58(49)68-61(51)59(41)62-66(38)55-20-12-13-21-56(55)67(62)60-50-19-11-9-17-46(50)53(64)36-52(60)40-14-6-5-7-15-40/h5-23,25-29,31-33,35-37,48,57H,1,24,30,34H2,2-4H3/q+2
InChIKeyQQHYOLOYJKRZLH-UHFFFAOYSA-N
XLogP15.36
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.24
LogP ≤ 515.36
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 [18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(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 [18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?
The IUPAC name of [18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane (CID 174080611) is [18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(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 [18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?
The canonical SMILES for [18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(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-c3n(-c4c(-c5ccccc5)cc(F)c5ccccc45)c4ccccc4[n+]31)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12.
What is the InChIKey of [18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?
The InChIKey is QQHYOLOYJKRZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49F2N3SSi/c1-38-34-57-48(45-16-8-10-18-47(45)54-33-29-44(37-65(54)57)69(2,3)4)30-24-41-25-32-51-49-31-26-42(39-22-27-43(63)28-23-39)35-58(49)68-61(51)59(41)62-66(38)55-20-12-13-21-56(55)67(62)60-50-19-11-9-17-46(50)53(64)36-52(60)40-14-6-5-7-15-40/h5-23,25-29,31-33,35-37,48,57H,1,24,30,34H2,2-4H3/q+2.
What are the key properties of [18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?
[18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane has a molecular weight of 934.24 g/mol, XLogP of 15.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [18-(4-fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane is sourced from PubChem (CID 174080611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).