About CID 162188550
CID 162188550 (PubChem CID 162188550) has the molecular formula C94H90B4BrCl4N16O16S6Zn
and a molecular weight of 2222.61 g/mol.
Molecular Properties
| Compound Name | CID 162188550 |
|---|
| PubChem CID | 162188550 |
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| Molecular Formula | C94H90B4BrCl4N16O16S6Zn |
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| Molecular Weight | 2222.61 g/mol |
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| Exact Mass | 2217.26 |
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| IUPAC Name | — |
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| SMILES | C1=Cc2cccnc2C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.Clc1ccnc(Cl)n1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(-c2ccnc(Cl)n2)c2cccnc21.O=S(=O)(c1ccccc1)n1cc(Br)c2cccnc21.O=S(=O)(c1ccccc1)n1ccc2cccnc21.[B]=NS.[C-]#N.[C-]#N.[Zn+2] |
|---|
| InChI | InChI=1S/C19H21BN2O4S.C17H11ClN4O2S.C13H9BrN2O2S.C13H10N2O2S.C12H24B2O4.C8H7N.C6H5ClO2S.C4H2Cl2N2.2CN.BHNS.Zn/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14;18-17-20-10-8-15(21-17)14-11-22(16-13(14)7-4-9-19-16)25(23,24)12-5-2-1-3-6-12;14-12-9-16(13-11(12)7-4-8-15-13)19(17,18)10-5-2-1-3-6-10;16-18(17,12-6-2-1-3-7-12)15-10-8-11-5-4-9-14-13(11)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-7-4-2-6-9-8(7)5-1;7-10(8,9)6-4-2-1-3-5-6;5-3-1-2-7-4(6)8-3;2*1-2;1-2-3;/h5-13H,1-4H3;1-11H;1-9H;1-10H;1-8H3;1-4,6H,5H2;1-5H;1-2H;;;3H;/q;;;;;;;;2*-1;;+2 |
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| InChIKey | ASIQWUFLIGXQGP-UHFFFAOYSA-N |
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| XLogP | 18.94 |
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| TPSA | 421.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 33 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 142 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2222.61 |
| LogP ≤ 5 | 18.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 33 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 162188550?
The IUPAC name of CID 162188550 (CID 162188550) is not available.
What is the SMILES notation for CID 162188550?
The canonical SMILES for CID 162188550 is C1=Cc2cccnc2C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.Clc1ccnc(Cl)n1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(-c2ccnc(Cl)n2)c2cccnc21.O=S(=O)(c1ccccc1)n1cc(Br)c2cccnc21.O=S(=O)(c1ccccc1)n1ccc2cccnc21.[B]=NS.[C-]#N.[C-]#N.[Zn+2].
What is the InChIKey of CID 162188550?
The InChIKey is ASIQWUFLIGXQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BN2O4S.C17H11ClN4O2S.C13H9BrN2O2S.C13H10N2O2S.C12H24B2O4.C8H7N.C6H5ClO2S.C4H2Cl2N2.2CN.BHNS.Zn/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14;18-17-20-10-8-15(21-17)14-11-22(16-13(14)7-4-9-19-16)25(23,24)12-5-2-1-3-6-12;14-12-9-16(13-11(12)7-4-8-15-13)19(17,18)10-5-2-1-3-6-10;16-18(17,12-6-2-1-3-7-12)15-10-8-11-5-4-9-14-13(11)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-7-4-2-6-9-8(7)5-1;7-10(8,9)6-4-2-1-3-5-6;5-3-1-2-7-4(6)8-3;2*1-2;1-2-3;/h5-13H,1-4H3;1-11H;1-9H;1-10H;1-8H3;1-4,6H,5H2;1-5H;1-2H;;;3H;/q;;;;;;;;2*-1;;+2.
What are the key properties of CID 162188550?
CID 162188550 has a molecular weight of 2222.61 g/mol, XLogP of 18.94, 12 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162188550 is sourced from PubChem (CID 162188550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).