[11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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

C58H45F2N3OSSi+2 — CID 174080572

IUPAC[11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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(oc5ccc(-c6cc(F)cc(F)c6)cc54)c3-c3n(-c4ccc5sc6ccccc6c5c4)c4ccccc4[n+]31)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12
InChIInChI=1S/C58H45F2N3OSSi/c1-34-27-52-44(42-11-5-6-12-43(42)49-24-21-41(33-61(49)52)66(2,3)4)22-17-35-18-23-46-47-30-36(37-28-38(59)31-39(60)29-37)19-25-53(47)64-57(46)56(35)58-62(34)50-14-8-9-15-51(50)63(58)40-20-26-55-48(32-40)45-13-7-10-16-54(45)65-55/h5-16,18-21,23-26,28-33,44,52H,1,17,22,27H2,2-4H3/q+2
InChIKeyIHUKOWPGPNEFFH-UHFFFAOYSA-N
MW898.17 g/mol
LogP14.44
Rot. Bonds3

About [11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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

[11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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 174080572) has the molecular formula C58H45F2N3OSSi+2 and a molecular weight of 898.17 g/mol. Its IUPAC name is [11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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[11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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 CID174080572
Molecular FormulaC58H45F2N3OSSi+2
Molecular Weight898.17 g/mol
Exact Mass897.30
IUPAC Name[11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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(oc5ccc(-c6cc(F)cc(F)c6)cc54)c3-c3n(-c4ccc5sc6ccccc6c5c4)c4ccccc4[n+]31)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12
InChIInChI=1S/C58H45F2N3OSSi/c1-34-27-52-44(42-11-5-6-12-43(42)49-24-21-41(33-61(49)52)66(2,3)4)22-17-35-18-23-46-47-30-36(37-28-38(59)31-39(60)29-37)19-25-53(47)64-57(46)56(35)58-62(34)50-14-8-9-15-51(50)63(58)40-20-26-55-48(32-40)45-13-7-10-16-54(45)65-55/h5-16,18-21,23-26,28-33,44,52H,1,17,22,27H2,2-4H3/q+2
InChIKeyIHUKOWPGPNEFFH-UHFFFAOYSA-N
XLogP14.44
TPSA25.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.17
LogP ≤ 514.44
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 [11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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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Related Compounds

[11-(2,6-diphenylphenyl)-3-methylidene-19-phenyl-15-oxa-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 174080654
(11-dibenzofuran-4-yl-37-methyl-3-methylidene-15-oxa-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl)-trimethylsilane
CID 174080011
[11-(2,6-diphenylphenyl)-3-methylidene-37-(2-methylpropyl)-15-oxa-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
CID 174073695
trimethyl-[2-methylidene-10-[(2E)-penta-2,4-dien-2-yl]-14-oxa-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(24),13(21),15,17,19,22,28,30,32,34(39),35,37-hexadecaen-37-yl]silane
CID 174080813
(11-ethyl-37-methyl-3-methylidene-15-oxa-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl)-trimethylsilane
CID 174079994
[6,8-dimethyl-2-methylidene-10-[4-phenyl-2,6-di(propan-2-yl)phenyl]-14-oxa-3,7-diaza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4(9),5,7,10,12(24),13(21),15,17,19,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane
CID 174080825
trimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane
CID 174080209
[31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-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),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
CID 174073716
trimethyl-(23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17,19,21,26,28,30,32,34,36-pentadecaen-11-yl)silane
CID 174081145
[3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane
CID 174073925
[37-(cyclopentylmethyl)-3-methylidene-11-phenyl-16-oxa-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.017,22.029,34.035,40]tetraconta-5,7,9,11,13,15(23),17,19,21,24,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
CID 174079844
9-[6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]carbazole
CID 169011618

Frequently Asked Questions

What is the IUPAC name of [11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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 [11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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 174080572) is [11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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 [11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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 [11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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(oc5ccc(-c6cc(F)cc(F)c6)cc54)c3-c3n(-c4ccc5sc6ccccc6c5c4)c4ccccc4[n+]31)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12.
What is the InChIKey of [11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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 IHUKOWPGPNEFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45F2N3OSSi/c1-34-27-52-44(42-11-5-6-12-43(42)49-24-21-41(33-61(49)52)66(2,3)4)22-17-35-18-23-46-47-30-36(37-28-38(59)31-39(60)29-37)19-25-53(47)64-57(46)56(35)58-62(34)50-14-8-9-15-51(50)63(58)40-20-26-55-48(32-40)45-13-7-10-16-54(45)65-55/h5-16,18-21,23-26,28-33,44,52H,1,17,22,27H2,2-4H3/q+2.
What are the key properties of [11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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?
[11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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 898.17 g/mol, XLogP of 14.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [11-dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-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 174080572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).