2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-methoxy-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;11-methoxy-8-(2-trimethylsilylethoxymethyl)-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile

C56H64BClN16O7Si2 — CID 165087544

About 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-methoxy-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;11-methoxy-8-(2-trimethylsilylethoxymethyl)-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile

2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-methoxy-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;11-methoxy-8-(2-trimethylsilylethoxymethyl)-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile (PubChem CID 165087544) has the molecular formula C56H64BClN16O7Si2 and a molecular weight of 1175.67 g/mol. Its IUPAC name is 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-methoxy-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;11-methoxy-8-(2-trimethylsilylethoxymethyl)-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-methoxy-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;11-methoxy-8-(2-trimethylsilylethoxymethyl)-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
• PubChem CID: 165087544
• Molecular Formula: C56H64BClN16O7Si2
• Molecular Weight: 1175.67 g/mol
• Exact Mass: 1174.45
• IUPAC Name: 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-methoxy-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;11-methoxy-8-(2-trimethylsilylethoxymethyl)-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
• SMILES: CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C.COc1cc2[nH]c3nc(C#N)ncc3c2cn1.COc1cc2c(cn1)c1ccc(Cl)nc1n2COCC[Si](C)(C)C.COc1cc2c(cn1)c1cnc(C#N)nc1n2COCC[Si](C)(C)C
• InChI: InChI=1S/C17H22ClN3O2Si.C17H21N5O2Si.C11H14BN3O2.C11H7N5O/c1-22-16-9-14-13(10-19-16)12-5-6-15(18)20-17(12)21(14)11-23-7-8-24(2,3)4;1-23-16-7-14-12(9-20-16)13-10-19-15(8-18)21-17(13)22(14)11-24-5-6-25(2,3)4;1-10(2)11(3,4)17-12(16-10)8-6-14-9(5-13)15-7-8;1-17-10-2-8-6(4-14-10)7-5-13-9(3-12)16-11(7)15-8/h5-6,9-10H,7-8,11H2,1-4H3;7,9-10H,5-6,11H2,1-4H3;6-7H,1-4H3;2,4-5H,1H3,(H,13,15,16)
• InChIKey: WDLIEENFANNURV-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 290.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.67
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-methoxy-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;11-methoxy-8-(2-trimethylsilylethoxymethyl)-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile?

The IUPAC name of 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-methoxy-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;11-methoxy-8-(2-trimethylsilylethoxymethyl)-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile (CID 165087544) is 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-methoxy-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;11-methoxy-8-(2-trimethylsilylethoxymethyl)-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile.

What is the SMILES notation for 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-methoxy-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;11-methoxy-8-(2-trimethylsilylethoxymethyl)-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile?

The canonical SMILES for 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-methoxy-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;11-methoxy-8-(2-trimethylsilylethoxymethyl)-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile is CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C.COc1cc2[nH]c3nc(C#N)ncc3c2cn1.COc1cc2c(cn1)c1ccc(Cl)nc1n2COCC[Si](C)(C)C.COc1cc2c(cn1)c1cnc(C#N)nc1n2COCC[Si](C)(C)C.

What is the InChIKey of 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-methoxy-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;11-methoxy-8-(2-trimethylsilylethoxymethyl)-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile?

The InChIKey is WDLIEENFANNURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2Si.C17H21N5O2Si.C11H14BN3O2.C11H7N5O/c1-22-16-9-14-13(10-19-16)12-5-6-15(18)20-17(12)21(14)11-23-7-8-24(2,3)4;1-23-16-7-14-12(9-20-16)13-10-19-15(8-18)21-17(13)22(14)11-24-5-6-25(2,3)4;1-10(2)11(3,4)17-12(16-10)8-6-14-9(5-13)15-7-8;1-17-10-2-8-6(4-14-10)7-5-13-9(3-12)16-11(7)15-8/h5-6,9-10H,7-8,11H2,1-4H3;7,9-10H,5-6,11H2,1-4H3;6-7H,1-4H3;2,4-5H,1H3,(H,13,15,16).

What are the key properties of 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-methoxy-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;11-methoxy-8-(2-trimethylsilylethoxymethyl)-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile?

2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-methoxy-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;11-methoxy-8-(2-trimethylsilylethoxymethyl)-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile has a molecular weight of 1175.67 g/mol, XLogP of 9.76, 14 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11-chloro-5-methoxy-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;11-methoxy-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;11-methoxy-8-(2-trimethylsilylethoxymethyl)-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 165087544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).