[22'-dibenzothiophen-2-yl-7'-(3,5-difluorophenyl)-3-methylidenespiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,14'-3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene]-15-yl]-trimethylsilane

C56H39F2N3OSSi+2 — CID 174073858

About [22'-dibenzothiophen-2-yl-7'-(3,5-difluorophenyl)-3-methylidenespiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,14'-3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene]-15-yl]-trimethylsilane

[22'-dibenzothiophen-2-yl-7'-(3,5-difluorophenyl)-3-methylidenespiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,14'-3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene]-15-yl]-trimethylsilane (PubChem CID 174073858) has the molecular formula C56H39F2N3OSSi+2 and a molecular weight of 868.10 g/mol. Its IUPAC name is [22'-dibenzothiophen-2-yl-7'-(3,5-difluorophenyl)-3-methylidenespiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,14'-3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene]-15-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [22'-dibenzothiophen-2-yl-7'-(3,5-difluorophenyl)-3-methylidenespiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,14'-3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene]-15-yl]-trimethylsilane
• PubChem CID: 174073858
• Molecular Formula: C56H39F2N3OSSi+2
• Molecular Weight: 868.10 g/mol
• Exact Mass: 867.25
• IUPAC Name: [22'-dibenzothiophen-2-yl-7'-(3,5-difluorophenyl)-3-methylidenespiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,14'-3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene]-15-yl]-trimethylsilane
• SMILES: C=C1C2C(c3ccccc3-c3ccc([Si](C)(C)C)c[n+]32)C12c1ccc3c(oc4ccc(-c5cc(F)cc(F)c5)cc43)c1-c1n(-c3ccc4sc5ccccc5c4c3)c3ccccc3[n+]12
• InChI: InChI=1S/C56H39F2N3OSSi/c1-31-53-52(40-13-6-5-11-38(40)45-22-19-37(30-59(45)53)64(2,3)4)56(31)44-21-20-41-42-27-32(33-25-34(57)28-35(58)26-33)17-23-48(42)62-54(41)51(44)55-60(46-14-8-9-15-47(46)61(55)56)36-18-24-50-43(29-36)39-12-7-10-16-49(39)63-50/h5-30,52-53H,1H2,2-4H3/q+2
• InChIKey: FGOUWDYQBQLRTP-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 25.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.10
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [22'-dibenzothiophen-2-yl-7'-(3,5-difluorophenyl)-3-methylidenespiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,14'-3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene]-15-yl]-trimethylsilane?

The IUPAC name of [22'-dibenzothiophen-2-yl-7'-(3,5-difluorophenyl)-3-methylidenespiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,14'-3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene]-15-yl]-trimethylsilane (CID 174073858) is [22'-dibenzothiophen-2-yl-7'-(3,5-difluorophenyl)-3-methylidenespiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,14'-3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene]-15-yl]-trimethylsilane.

What is the SMILES notation for [22'-dibenzothiophen-2-yl-7'-(3,5-difluorophenyl)-3-methylidenespiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,14'-3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene]-15-yl]-trimethylsilane?

The canonical SMILES for [22'-dibenzothiophen-2-yl-7'-(3,5-difluorophenyl)-3-methylidenespiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,14'-3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene]-15-yl]-trimethylsilane is C=C1C2C(c3ccccc3-c3ccc([Si](C)(C)C)c[n+]32)C12c1ccc3c(oc4ccc(-c5cc(F)cc(F)c5)cc43)c1-c1n(-c3ccc4sc5ccccc5c4c3)c3ccccc3[n+]12.

What is the InChIKey of [22'-dibenzothiophen-2-yl-7'-(3,5-difluorophenyl)-3-methylidenespiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,14'-3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene]-15-yl]-trimethylsilane?

The InChIKey is FGOUWDYQBQLRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39F2N3OSSi/c1-31-53-52(40-13-6-5-11-38(40)45-22-19-37(30-59(45)53)64(2,3)4)56(31)44-21-20-41-42-27-32(33-25-34(57)28-35(58)26-33)17-23-48(42)62-54(41)51(44)55-60(46-14-8-9-15-47(46)61(55)56)36-18-24-50-43(29-36)39-12-7-10-16-49(39)63-50/h5-30,52-53H,1H2,2-4H3/q+2.

What are the key properties of [22'-dibenzothiophen-2-yl-7'-(3,5-difluorophenyl)-3-methylidenespiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,14'-3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene]-15-yl]-trimethylsilane?

[22'-dibenzothiophen-2-yl-7'-(3,5-difluorophenyl)-3-methylidenespiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,14'-3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene]-15-yl]-trimethylsilane has a molecular weight of 868.10 g/mol, XLogP of 13.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [22'-dibenzothiophen-2-yl-7'-(3,5-difluorophenyl)-3-methylidenespiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,14'-3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene]-15-yl]-trimethylsilane is sourced from PubChem (CID 174073858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).