C106H171BI2N16O8SSi6 — CID 159502268
5-(cyclohexylmethyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(cyclohexylmethyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(cyclohexylmethyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;[(methyl-λ3-iodanylidene)amino] thiocyanate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159502268) has the molecular formula C106H171BI2N16O8SSi6 and a molecular weight of 2262.84 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(cyclohexylmethyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(cyclohexylmethyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;[(methyl-λ3-iodanylidene)amino] thiocyanate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
| Compound Name | 5-(cyclohexylmethyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(cyclohexylmethyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(cyclohexylmethyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;[(methyl-λ3-iodanylidene)amino] thiocyanate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine |
|---|---|
| PubChem CID | 159502268 |
| Molecular Formula | C106H171BI2N16O8SSi6 |
| Molecular Weight | 2262.84 g/mol |
| Exact Mass | 2261.00 |
| IUPAC Name | 5-(cyclohexylmethyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(cyclohexylmethyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(cyclohexylmethyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;[(methyl-λ3-iodanylidene)amino] thiocyanate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine |
| SMILES | C.C/I=N/SC#N.CC1(C)OB(c2ccc(-c3ccccc3)nc2)OC1(C)C.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(CC2CCCCC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(CC2CCCCC2)nc2c(I)cnn12.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(CC2CCCCC2)nc2ccnn12 |
| InChI | InChI=1S/C36H53N5O2Si2.C25H45IN4O2Si2.C25H46N4O2Si2.C17H20BNO2.C2H3IN2S.CH4/c1-44(2,3)21-19-42-27-40(28-43-20-22-45(4,5)6)35-24-32(23-29-13-9-7-10-14-29)39-36-33(26-38-41(35)36)31-17-18-34(37-25-31)30-15-11-8-12-16-30;1-33(2,3)14-12-31-19-29(20-32-13-15-34(4,5)6)24-17-22(16-21-10-8-7-9-11-21)28-25-23(26)18-27-30(24)25;1-32(2,3)16-14-30-20-28(21-31-15-17-33(4,5)6)25-19-23(18-22-10-8-7-9-11-22)27-24-12-13-26-29(24)25;1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13;1-3-5-6-2-4;/h8,11-12,15-18,24-26,29H,7,9-10,13-14,19-23,27-28H2,1-6H3;17-18,21H,7-16,19-20H2,1-6H3;12-13,19,22H,7-11,14-18,20-21H2,1-6H3;5-12H,1-4H3;1H3;1H4 |
| InChIKey | LZNQHKQYMYJGQI-UHFFFAOYSA-N |
| XLogP | 27.77 |
| TPSA | 236.06 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 140 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2262.84 |
| LogP ≤ 5 | 27.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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