About CID 158695478
CID 158695478 (PubChem CID 158695478) has the molecular formula C125H94BClF3N14O19S
and a molecular weight of 2231.53 g/mol.
Molecular Properties
| Compound Name | CID 158695478 |
|---|
| PubChem CID | 158695478 |
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| Molecular Formula | C125H94BClF3N14O19S |
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| Molecular Weight | 2231.53 g/mol |
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| Exact Mass | 2229.63 |
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| IUPAC Name | — |
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| SMILES | O=C(O)/C=C/c1cc(-c2ccncn2)ccc1-c1cccc(OCc2ccccc2)c1.O=C(O)/C=C/c1cc(-c2ccncn2)ccc1-c1cccc(OCc2ccccc2)c1.O=Cc1cc(-c2ccncn2)ccc1-c1cccc(OCc2ccccc2)c1.O=Cc1cc(-c2ccncn2)ccc1O.O=Cc1cc(-c2ccncn2)ccc1OS(=O)(=O)C(F)(F)F.O[B]Oc1ccc(O)cc1.Oc1ccc(-c2cc(Cl)ncn2)cc1.Oc1ccc(-c2ccncn2)cc1 |
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| InChI | InChI=1S/2C26H20N2O3.C24H18N2O2.C12H7F3N2O4S.C11H8N2O2.C10H7ClN2O.C10H8N2O.C6H6BO3/c2*29-26(30)12-10-21-15-22(25-13-14-27-18-28-25)9-11-24(21)20-7-4-8-23(16-20)31-17-19-5-2-1-3-6-19;27-15-21-13-20(24-11-12-25-17-26-24)9-10-23(21)19-7-4-8-22(14-19)28-16-18-5-2-1-3-6-18;13-12(14,15)22(19,20)21-11-2-1-8(5-9(11)6-18)10-3-4-16-7-17-10;14-6-9-5-8(1-2-11(9)15)10-3-4-12-7-13-10;11-10-5-9(12-6-13-10)7-1-3-8(14)4-2-7;13-9-3-1-8(2-4-9)10-5-6-11-7-12-10;8-5-1-3-6(4-2-5)10-7-9/h2*1-16,18H,17H2,(H,29,30);1-15,17H,16H2;1-7H;1-7,15H;1-6,14H;1-7,13H;1-4,8-9H/b2*12-10+;;;;;; |
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| InChIKey | HDFIHOBZXRTICC-FUAVRRLFSA-N |
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| XLogP | 24.67 |
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| TPSA | 487.71 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 31 |
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| Rotatable Bonds | 30 |
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| Heavy Atoms | 164 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2231.53 |
| LogP ≤ 5 | 24.67 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 31 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158695478?
The IUPAC name of CID 158695478 (CID 158695478) is not available.
What is the SMILES notation for CID 158695478?
The canonical SMILES for CID 158695478 is O=C(O)/C=C/c1cc(-c2ccncn2)ccc1-c1cccc(OCc2ccccc2)c1.O=C(O)/C=C/c1cc(-c2ccncn2)ccc1-c1cccc(OCc2ccccc2)c1.O=Cc1cc(-c2ccncn2)ccc1-c1cccc(OCc2ccccc2)c1.O=Cc1cc(-c2ccncn2)ccc1O.O=Cc1cc(-c2ccncn2)ccc1OS(=O)(=O)C(F)(F)F.O[B]Oc1ccc(O)cc1.Oc1ccc(-c2cc(Cl)ncn2)cc1.Oc1ccc(-c2ccncn2)cc1.
What is the InChIKey of CID 158695478?
The InChIKey is HDFIHOBZXRTICC-FUAVRRLFSA-N. The full InChI is InChI=1S/2C26H20N2O3.C24H18N2O2.C12H7F3N2O4S.C11H8N2O2.C10H7ClN2O.C10H8N2O.C6H6BO3/c2*29-26(30)12-10-21-15-22(25-13-14-27-18-28-25)9-11-24(21)20-7-4-8-23(16-20)31-17-19-5-2-1-3-6-19;27-15-21-13-20(24-11-12-25-17-26-24)9-10-23(21)19-7-4-8-22(14-19)28-16-18-5-2-1-3-6-18;13-12(14,15)22(19,20)21-11-2-1-8(5-9(11)6-18)10-3-4-16-7-17-10;14-6-9-5-8(1-2-11(9)15)10-3-4-12-7-13-10;11-10-5-9(12-6-13-10)7-1-3-8(14)4-2-7;13-9-3-1-8(2-4-9)10-5-6-11-7-12-10;8-5-1-3-6(4-2-5)10-7-9/h2*1-16,18H,17H2,(H,29,30);1-15,17H,16H2;1-7H;1-7,15H;1-6,14H;1-7,13H;1-4,8-9H/b2*12-10+;;;;;;.
What are the key properties of CID 158695478?
CID 158695478 has a molecular weight of 2231.53 g/mol, XLogP of 24.67, 30 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158695478 is sourced from PubChem (CID 158695478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).