[18-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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

C64H50FN3OSSi+2 — CID 174080194

IUPAC[18-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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(-c6ccc7c(c6)oc6ccc(F)cc67)ccc54)c3-c3n(-c4ccccc4-c4ccccc4)c4ccccc4[n+]31)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12
InChIInChI=1S/C64H50FN3OSSi/c1-39-34-58-49(47-17-8-9-18-48(47)54-32-27-45(38-66(54)58)71(2,3)4)28-22-41-23-31-52-51-30-25-43(42-24-29-50-53-37-44(65)26-33-59(53)69-60(50)35-42)36-61(51)70-63(52)62(41)64-67(39)56-20-12-13-21-57(56)68(64)55-19-11-10-16-46(55)40-14-6-5-7-15-40/h5-21,23-27,29-33,35-38,49,58H,1,22,28,34H2,2-4H3/q+2
InChIKeyCZWXSJXPFAHQGU-UHFFFAOYSA-N
MW956.27 g/mol
LogP15.97
Rot. Bonds4

About [18-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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 174080194) has the molecular formula C64H50FN3OSSi+2 and a molecular weight of 956.27 g/mol. Its IUPAC name is [18-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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 CID174080194
Molecular FormulaC64H50FN3OSSi+2
Molecular Weight956.27 g/mol
Exact Mass955.34
IUPAC Name[18-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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(-c6ccc7c(c6)oc6ccc(F)cc67)ccc54)c3-c3n(-c4ccccc4-c4ccccc4)c4ccccc4[n+]31)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12
InChIInChI=1S/C64H50FN3OSSi/c1-39-34-58-49(47-17-8-9-18-48(47)54-32-27-45(38-66(54)58)71(2,3)4)28-22-41-23-31-52-51-30-25-43(42-24-29-50-53-37-44(65)26-33-59(53)69-60(50)35-42)36-61(51)70-63(52)62(41)64-67(39)56-20-12-13-21-57(56)68(64)55-19-11-10-16-46(55)40-14-6-5-7-15-40/h5-21,23-27,29-33,35-38,49,58H,1,22,28,34H2,2-4H3/q+2
InChIKeyCZWXSJXPFAHQGU-UHFFFAOYSA-N
XLogP15.97
TPSA25.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.27
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [18-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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 174080194) is [18-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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(-c6ccc7c(c6)oc6ccc(F)cc67)ccc54)c3-c3n(-c4ccccc4-c4ccccc4)c4ccccc4[n+]31)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12.
What is the InChIKey of [18-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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 CZWXSJXPFAHQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50FN3OSSi/c1-39-34-58-49(47-17-8-9-18-48(47)54-32-27-45(38-66(54)58)71(2,3)4)28-22-41-23-31-52-51-30-25-43(42-24-29-50-53-37-44(65)26-33-59(53)69-60(50)35-42)36-61(51)70-63(52)62(41)64-67(39)56-20-12-13-21-57(56)68(64)55-19-11-10-16-46(55)40-14-6-5-7-15-40/h5-21,23-27,29-33,35-38,49,58H,1,22,28,34H2,2-4H3/q+2.
What are the key properties of [18-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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 956.27 g/mol, XLogP of 15.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [18-(8-fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-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 174080194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).