About CID 172938560
CID 172938560 (PubChem CID 172938560) has the molecular formula C86H97B2Cl2IN20NaO12S3
and a molecular weight of 1942.48 g/mol.
Molecular Properties
| Compound Name | CID 172938560 |
|---|
| PubChem CID | 172938560 |
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| Molecular Formula | C86H97B2Cl2IN20NaO12S3 |
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| Molecular Weight | 1942.48 g/mol |
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| Exact Mass | 1940.53 |
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| IUPAC Name | — |
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| SMILES | Cc1cc2c(nc(-c3ccc(C)o3)n3nc(C(C)C)nc23)[nH]1.Cc1ccc(B2OC(C)(C)C(C)(C)O2)o1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(N/N=C/C(C)C)nc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)cc3c2nc(-c2ccc(C)o2)n2c(C(C)C)nnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)cc3c2nc(Cl)n2c(C(C)C)nnc32)cc1.[2H][B]I.[Na+].[OH-] |
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| InChI | InChI=1S/C23H23N5O3S.C18H18ClN5O2S.C18H20ClN5O2S.C16H17N5O.C11H17BO3.BHI.Na.H2O/c1-13(2)20-25-26-22-18-12-15(4)28(32(29,30)17-9-6-14(3)7-10-17)21(18)24-23(27(20)22)19-11-8-16(5)31-19;1-10(2)15-21-22-17-14-9-12(4)24(16(14)20-18(19)23(15)17)27(25,26)13-7-5-11(3)6-8-13;1-11(2)10-20-23-16-15-9-13(4)24(17(15)22-18(19)21-16)27(25,26)14-7-5-12(3)6-8-14;1-8(2)13-18-15-11-7-9(3)17-14(11)19-16(21(15)20-13)12-6-5-10(4)22-12;1-8-6-7-9(13-8)12-14-10(2,3)11(4,5)15-12;1-2;;/h6-13H,1-5H3;5-10H,1-4H3;5-11H,1-4H3,(H,21,22,23);5-8,17H,1-4H3;6-7H,1-5H3;1H;;1H2/q;;;;;;+1;/p-1/b;;20-10+;;;;;/i;;;;;1D;; |
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| InChIKey | JZSPGBRQZSUOEH-YWFNRXCPSA-M |
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| XLogP | 14.88 |
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| TPSA | 400.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 31 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 127 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1942.48 |
| LogP ≤ 5 | 14.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 31 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 172938560?
The IUPAC name of CID 172938560 (CID 172938560) is not available.
What is the SMILES notation for CID 172938560?
The canonical SMILES for CID 172938560 is Cc1cc2c(nc(-c3ccc(C)o3)n3nc(C(C)C)nc23)[nH]1.Cc1ccc(B2OC(C)(C)C(C)(C)O2)o1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(N/N=C/C(C)C)nc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)cc3c2nc(-c2ccc(C)o2)n2c(C(C)C)nnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)cc3c2nc(Cl)n2c(C(C)C)nnc32)cc1.[2H][B]I.[Na+].[OH-].
What is the InChIKey of CID 172938560?
The InChIKey is JZSPGBRQZSUOEH-YWFNRXCPSA-M. The full InChI is InChI=1S/C23H23N5O3S.C18H18ClN5O2S.C18H20ClN5O2S.C16H17N5O.C11H17BO3.BHI.Na.H2O/c1-13(2)20-25-26-22-18-12-15(4)28(32(29,30)17-9-6-14(3)7-10-17)21(18)24-23(27(20)22)19-11-8-16(5)31-19;1-10(2)15-21-22-17-14-9-12(4)24(16(14)20-18(19)23(15)17)27(25,26)13-7-5-11(3)6-8-13;1-11(2)10-20-23-16-15-9-13(4)24(17(15)22-18(19)21-16)27(25,26)14-7-5-12(3)6-8-14;1-8(2)13-18-15-11-7-9(3)17-14(11)19-16(21(15)20-13)12-6-5-10(4)22-12;1-8-6-7-9(13-8)12-14-10(2,3)11(4,5)15-12;1-2;;/h6-13H,1-5H3;5-10H,1-4H3;5-11H,1-4H3,(H,21,22,23);5-8,17H,1-4H3;6-7H,1-5H3;1H;;1H2/q;;;;;;+1;/p-1/b;;20-10+;;;;;/i;;;;;1D;;.
What are the key properties of CID 172938560?
CID 172938560 has a molecular weight of 1942.48 g/mol, XLogP of 14.88, 15 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172938560 is sourced from PubChem (CID 172938560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).