2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane

C₅₇H₆₇BClN₁₅O₄Si₂ — CID 159918439

About 2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane

2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane (PubChem CID 159918439) has the molecular formula C₅₇H₆₇BClN₁₅O₄Si₂ and a molecular weight of 1128.70 g/mol. Its IUPAC name is 2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane.

Molecular Properties

• Compound Name: 2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane
• PubChem CID: 159918439
• Molecular Formula: C₅₇H₆₇BClN₁₅O₄Si₂
• Molecular Weight: 1128.70 g/mol
• Exact Mass: 1127.48
• IUPAC Name: 2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane
• SMILES: CC1(C)OB(c2cn[nH]c2)OC1(C)C.C[Si](C)(C)CCOCn1c2cnccc2c2ccc(-c3cn[nH]c3)nc21.C[Si](C)(C)CCOCn1c2cnccc2c2ccc(Cl)nc21.c1cc2c(cn1)[nH]c1nc(-c3cn[nH]c3)ccc12
• InChI: InChI=1S/C19H23N5OSi.C16H20ClN3OSi.C13H9N5.C9H15BN2O2/c1-26(2,3)9-8-25-13-24-18-12-20-7-6-15(18)16-4-5-17(23-19(16)24)14-10-21-22-11-14;1-22(2,3)9-8-21-11-20-14-10-18-7-6-12(14)13-4-5-15(17)19-16(13)20;1-2-11(8-5-15-16-6-8)17-13-10(1)9-3-4-14-7-12(9)18-13;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h4-7,10-12H,8-9,13H2,1-3H3,(H,21,22);4-7,10H,8-9,11H2,1-3H3;1-7H,(H,15,16)(H,17,18);5-6H,1-4H3,(H,11,12)
• InChIKey: NYBYNWMCMKTAGR-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 225.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.70
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane?

The IUPAC name of 2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane (CID 159918439) is 2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane.

What is the SMILES notation for 2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane?

The canonical SMILES for 2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane is CC1(C)OB(c2cn[nH]c2)OC1(C)C.C[Si](C)(C)CCOCn1c2cnccc2c2ccc(-c3cn[nH]c3)nc21.C[Si](C)(C)CCOCn1c2cnccc2c2ccc(Cl)nc21.c1cc2c(cn1)[nH]c1nc(-c3cn[nH]c3)ccc12.

What is the InChIKey of 2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane?

The InChIKey is NYBYNWMCMKTAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OSi.C16H20ClN3OSi.C13H9N5.C9H15BN2O2/c1-26(2,3)9-8-25-13-24-18-12-20-7-6-15(18)16-4-5-17(23-19(16)24)14-10-21-22-11-14;1-22(2,3)9-8-21-11-20-14-10-18-7-6-12(14)13-4-5-15(17)19-16(13)20;1-2-11(8-5-15-16-6-8)17-13-10(1)9-3-4-14-7-12(9)18-13;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h4-7,10-12H,8-9,13H2,1-3H3,(H,21,22);4-7,10H,8-9,11H2,1-3H3;1-7H,(H,15,16)(H,17,18);5-6H,1-4H3,(H,11,12).

What are the key properties of 2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane?

2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane has a molecular weight of 1128.70 g/mol, XLogP of 12.05, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trimethyl-[2-[[11-(1H-pyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl]silane is sourced from PubChem (CID 159918439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159918439 — identifiers, structure, computed properties (public domain)

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