[22-dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

C54H39F2N3OSSi+2 — CID 167356195

IUPAC[22-dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
SMILESCc1c([Si](C)(C)C)c[n+]2c(c1C)-c1ccccc1C21c2ccc3c(oc4ccc(-c5cc(F)cc(F)c5)cc43)c2-c2n(-c3ccc4sc5ccccc5c4c3)c3ccccc3[n+]21
InChIInChI=1S/C54H39F2N3OSSi/c1-30-31(2)51-39-13-6-8-14-42(39)54(57(51)29-49(30)62(3,4)5)43-21-20-38-40-26-32(33-24-34(55)27-35(56)25-33)18-22-46(40)60-52(38)50(43)53-58(44-15-9-10-16-45(44)59(53)54)36-19-23-48-41(28-36)37-12-7-11-17-47(37)61-48/h6-29H,1-5H3/q+2
InChIKeyMRRPLFLVOHUVAG-UHFFFAOYSA-N
MW844.08 g/mol
LogP12.84
Rot. Bonds3

About [22-dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

[22-dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (PubChem CID 167356195) has the molecular formula C54H39F2N3OSSi+2 and a molecular weight of 844.08 g/mol. Its IUPAC name is [22-dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

Molecular Properties

Compound Name[22-dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
PubChem CID167356195
Molecular FormulaC54H39F2N3OSSi+2
Molecular Weight844.08 g/mol
Exact Mass843.25
IUPAC Name[22-dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
SMILESCc1c([Si](C)(C)C)c[n+]2c(c1C)-c1ccccc1C21c2ccc3c(oc4ccc(-c5cc(F)cc(F)c5)cc43)c2-c2n(-c3ccc4sc5ccccc5c4c3)c3ccccc3[n+]21
InChIInChI=1S/C54H39F2N3OSSi/c1-30-31(2)51-39-13-6-8-14-42(39)54(57(51)29-49(30)62(3,4)5)43-21-20-38-40-26-32(33-24-34(55)27-35(56)25-33)18-22-46(40)60-52(38)50(43)53-58(44-15-9-10-16-45(44)59(53)54)36-19-23-48-41(28-36)37-12-7-11-17-47(37)61-48/h6-29H,1-5H3/q+2
InChIKeyMRRPLFLVOHUVAG-UHFFFAOYSA-N
XLogP12.84
TPSA25.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.08
LogP ≤ 512.84
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'}

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Frequently Asked Questions

What is the IUPAC name of [22-dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The IUPAC name of [22-dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (CID 167356195) is [22-dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.
What is the SMILES notation for [22-dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The canonical SMILES for [22-dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is Cc1c([Si](C)(C)C)c[n+]2c(c1C)-c1ccccc1C21c2ccc3c(oc4ccc(-c5cc(F)cc(F)c5)cc43)c2-c2n(-c3ccc4sc5ccccc5c4c3)c3ccccc3[n+]21.
What is the InChIKey of [22-dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The InChIKey is MRRPLFLVOHUVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39F2N3OSSi/c1-30-31(2)51-39-13-6-8-14-42(39)54(57(51)29-49(30)62(3,4)5)43-21-20-38-40-26-32(33-24-34(55)27-35(56)25-33)18-22-46(40)60-52(38)50(43)53-58(44-15-9-10-16-45(44)59(53)54)36-19-23-48-41(28-36)37-12-7-11-17-47(37)61-48/h6-29H,1-5H3/q+2.
What are the key properties of [22-dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
[22-dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane has a molecular weight of 844.08 g/mol, XLogP of 12.84, 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)-1',2'-dimethylspiro[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-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is sourced from PubChem (CID 167356195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).