[18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane

C64H63N3SSi+2 — CID 174080412

About [18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane

[18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane (PubChem CID 174080412) has the molecular formula C64H63N3SSi+2 and a molecular weight of 934.38 g/mol. Its IUPAC name is [18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane
• PubChem CID: 174080412
• Molecular Formula: C64H63N3SSi+2
• Molecular Weight: 934.38 g/mol
• Exact Mass: 933.45
• IUPAC Name: [18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane
• SMILES: C=C1CC2C(CCc3cc4sc5c(C)cc(C)cc5c4cc3-c3n1c1ccccc1[n+]3-c1c(C(C)C)cc(-c3ccccc3)cc1C(C)C)c1ccc3ccccc3c1-c1ccc([Si](C)(C)C)c[n+]12
• InChI: InChI=1S/C64H63N3SSi/c1-38(2)51-33-46(43-18-12-11-13-19-43)34-52(39(3)4)62(51)67-57-23-17-16-22-56(57)66-42(7)32-59-49(27-25-45-35-60-54(36-53(45)64(66)67)55-31-40(5)30-41(6)63(55)68-60)50-28-24-44-20-14-15-21-48(44)61(50)58-29-26-47(37-65(58)59)69(8,9)10/h11-24,26,28-31,33-39,49,59H,7,25,27,32H2,1-6,8-10H3/q+2
• InChIKey: MTQWFBXSFZGLLD-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 12.69 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.38
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane?

The IUPAC name of [18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane (CID 174080412) is [18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane.

What is the SMILES notation for [18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane?

The canonical SMILES for [18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane is C=C1CC2C(CCc3cc4sc5c(C)cc(C)cc5c4cc3-c3n1c1ccccc1[n+]3-c1c(C(C)C)cc(-c3ccccc3)cc1C(C)C)c1ccc3ccccc3c1-c1ccc([Si](C)(C)C)c[n+]12.

What is the InChIKey of [18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane?

The InChIKey is MTQWFBXSFZGLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H63N3SSi/c1-38(2)51-33-46(43-18-12-11-13-19-43)34-52(39(3)4)62(51)67-57-23-17-16-22-56(57)66-42(7)32-59-49(27-25-45-35-60-54(36-53(45)64(66)67)55-31-40(5)30-41(6)63(55)68-60)50-28-24-44-20-14-15-21-48(44)61(50)58-29-26-47(37-65(58)59)69(8,9)10/h11-24,26,28-31,33-39,49,59H,7,25,27,32H2,1-6,8-10H3/q+2.

What are the key properties of [18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane?

[18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane has a molecular weight of 934.38 g/mol, XLogP of 16.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [18,20-dimethyl-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-thia-4-aza-11,44-diazoniadecacyclo[26.16.0.04,12.05,10.013,25.015,23.016,21.029,38.032,37.039,44]tetratetraconta-5,7,9,11,13,15(23),16,18,20,24,29(38),30,32,34,36,39(44),40,42-octadecaen-42-yl]-trimethylsilane is sourced from PubChem (CID 174080412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).