About CID 158039830
CID 158039830 (PubChem CID 158039830) has the molecular formula C94H83B3Br4LiN14O17-
and a molecular weight of 2041.78 g/mol.
Molecular Properties
| Compound Name | CID 158039830 |
|---|
| PubChem CID | 158039830 |
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| Molecular Formula | C94H83B3Br4LiN14O17- |
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| Molecular Weight | 2041.78 g/mol |
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| Exact Mass | 2037.33 |
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| IUPAC Name | — |
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| SMILES | Brc1cncc(Br)c1.C=C(C)C(=O)CCCCCC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cncc(-c2cncc(Br)c2)c1.COC(=O)c1cncc(O[B]O)c1.O=C(O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.OB(O)c1ccccc1CBr.O[B]Oc1cccnc1.[3H-].[Li+].[OH-] |
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| InChI | InChI=1S/C25H25N3O2.C17H13N3O2.C16H11N3O2.C12H9BrN2O2.C7H8BBrO2.C7H7BNO4.C5H5BNO2.C5H3Br2N.Li.H2O.H/c1-18(2)24(29)8-4-3-5-9-25(30)23-12-22(16-28-17-23)21-11-20(14-27-15-21)19-7-6-10-26-13-19;1-22-17(21)16-6-15(10-20-11-16)14-5-13(8-19-9-14)12-3-2-4-18-7-12;20-16(21)15-5-14(9-19-10-15)13-4-12(7-18-8-13)11-2-1-3-17-6-11;1-17-12(16)10-2-8(4-14-6-10)9-3-11(13)7-15-5-9;9-5-6-3-1-2-4-7(6)8(10)11;1-12-7(10)5-2-6(13-8-11)4-9-3-5;8-6-9-5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4;;;/h6-7,10-17H,1,3-5,8-9H2,2H3;2-11H,1H3;1-10H,(H,20,21);2-7H,1H3;1-4,10-11H,5H2;2-4,11H,1H3;1-4,8H;1-3H;;1H2;/q;;;;;;;;+1;;-1/p-1/i;;;;;;;;;;1+2 |
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| InChIKey | RXCAXMXWVKZQIG-HMPSIPNYSA-M |
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| XLogP | 13.64 |
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| TPSA | 460.18 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 30 |
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| Rotatable Bonds | 25 |
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| Heavy Atoms | 133 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2041.78 |
| LogP ≤ 5 | 13.64 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158039830?
The IUPAC name of CID 158039830 (CID 158039830) is not available.
What is the SMILES notation for CID 158039830?
The canonical SMILES for CID 158039830 is Brc1cncc(Br)c1.C=C(C)C(=O)CCCCCC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cncc(-c2cncc(Br)c2)c1.COC(=O)c1cncc(O[B]O)c1.O=C(O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.OB(O)c1ccccc1CBr.O[B]Oc1cccnc1.[3H-].[Li+].[OH-].
What is the InChIKey of CID 158039830?
The InChIKey is RXCAXMXWVKZQIG-HMPSIPNYSA-M. The full InChI is InChI=1S/C25H25N3O2.C17H13N3O2.C16H11N3O2.C12H9BrN2O2.C7H8BBrO2.C7H7BNO4.C5H5BNO2.C5H3Br2N.Li.H2O.H/c1-18(2)24(29)8-4-3-5-9-25(30)23-12-22(16-28-17-23)21-11-20(14-27-15-21)19-7-6-10-26-13-19;1-22-17(21)16-6-15(10-20-11-16)14-5-13(8-19-9-14)12-3-2-4-18-7-12;20-16(21)15-5-14(9-19-10-15)13-4-12(7-18-8-13)11-2-1-3-17-6-11;1-17-12(16)10-2-8(4-14-6-10)9-3-11(13)7-15-5-9;9-5-6-3-1-2-4-7(6)8(10)11;1-12-7(10)5-2-6(13-8-11)4-9-3-5;8-6-9-5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4;;;/h6-7,10-17H,1,3-5,8-9H2,2H3;2-11H,1H3;1-10H,(H,20,21);2-7H,1H3;1-4,10-11H,5H2;2-4,11H,1H3;1-4,8H;1-3H;;1H2;/q;;;;;;;;+1;;-1/p-1/i;;;;;;;;;;1+2.
What are the key properties of CID 158039830?
CID 158039830 has a molecular weight of 2041.78 g/mol, XLogP of 13.64, 25 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158039830 is sourced from PubChem (CID 158039830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).