magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide

C97H146BrClMgN12O12S4Si2 — CID 158920594

About magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide

magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide (PubChem CID 158920594) has the molecular formula C97H146BrClMgN12O12S4Si2 and a molecular weight of 1996.41 g/mol. Its IUPAC name is magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide.

Molecular Properties

• Compound Name: magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide
• PubChem CID: 158920594
• Molecular Formula: C97H146BrClMgN12O12S4Si2
• Molecular Weight: 1996.41 g/mol
• Exact Mass: 1992.83
• IUPAC Name: magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide
• SMILES: CC(C)(C)[Si](C)(C)OCC[C@H]1CCc2sc3ncnc(Cl)c3c21.CC(C)(C)[Si](C)(C)OCC[C@H]1CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c21.O=CC[C@H]1CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c21.OC1CCC(N2CCOCC2)CC1.OCC[C@H]1CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c21.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C27H43N3O3SSi.C21H29N3O3S.C21H27N3O3S.C17H25ClN2OSSi.C10H19NO2.CH3.BrH.Mg/c1-27(2,3)35(4,5)32-15-12-19-6-11-22-23(19)24-25(28-18-29-26(24)34-22)33-21-9-7-20(8-10-21)30-13-16-31-17-14-30;2*25-10-7-14-1-6-17-18(14)19-20(22-13-23-21(19)28-17)27-16-4-2-15(3-5-16)24-8-11-26-12-9-24;1-17(2,3)23(4,5)21-9-8-11-6-7-12-13(11)14-15(18)19-10-20-16(14)22-12;12-10-3-1-9(2-4-10)11-5-7-13-8-6-11;;;/h18-21H,6-17H2,1-5H3;13-16,25H,1-12H2;10,13-16H,1-9,11-12H2;10-11H,6-9H2,1-5H3;9-10,12H,1-8H2;1H3;1H;/q;;;;;-1;;+2/p-1/t19-,20?,21?;2*14-,15?,16?;11-;;;;/m1111..../s1
• InChIKey: IGMOSYDMNZTPPG-CGIFCRFXSA-M
• XLogP: 16.10
• TPSA: 256.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.41
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide?

The IUPAC name of magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide (CID 158920594) is magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide.

What is the SMILES notation for magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide?

The canonical SMILES for magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide is CC(C)(C)[Si](C)(C)OCC[C@H]1CCc2sc3ncnc(Cl)c3c21.CC(C)(C)[Si](C)(C)OCC[C@H]1CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c21.O=CC[C@H]1CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c21.OC1CCC(N2CCOCC2)CC1.OCC[C@H]1CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c21.[Br-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide?

The InChIKey is IGMOSYDMNZTPPG-CGIFCRFXSA-M. The full InChI is InChI=1S/C27H43N3O3SSi.C21H29N3O3S.C21H27N3O3S.C17H25ClN2OSSi.C10H19NO2.CH3.BrH.Mg/c1-27(2,3)35(4,5)32-15-12-19-6-11-22-23(19)24-25(28-18-29-26(24)34-22)33-21-9-7-20(8-10-21)30-13-16-31-17-14-30;2*25-10-7-14-1-6-17-18(14)19-20(22-13-23-21(19)28-17)27-16-4-2-15(3-5-16)24-8-11-26-12-9-24;1-17(2,3)23(4,5)21-9-8-11-6-7-12-13(11)14-15(18)19-10-20-16(14)22-12;12-10-3-1-9(2-4-10)11-5-7-13-8-6-11;;;/h18-21H,6-17H2,1-5H3;13-16,25H,1-12H2;10,13-16H,1-9,11-12H2;10-11H,6-9H2,1-5H3;9-10,12H,1-8H2;1H3;1H;/q;;;;;-1;;+2/p-1/t19-,20?,21?;2*14-,15?,16?;11-;;;;/m1111..../s1.

What are the key properties of magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide?

magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide has a molecular weight of 1996.41 g/mol, XLogP of 16.10, 22 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide is sourced from PubChem (CID 158920594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).