About CID 162193119
CID 162193119 (PubChem CID 162193119) has the molecular formula C98H93BCl3F7N15O23
and a molecular weight of 2099.06 g/mol.
Molecular Properties
| Compound Name | CID 162193119 |
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| PubChem CID | 162193119 |
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| Molecular Formula | C98H93BCl3F7N15O23 |
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| Molecular Weight | 2099.06 g/mol |
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| Exact Mass | 2096.56 |
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| IUPAC Name | — |
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| SMILES | C1CNC1.CC(C)(C)OC(=O)N1CC2CC(=O)CC2C1.Cl.Nc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Cl)Oc1ccccc1.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].O=C1CC2CN(C(=O)C(F)(F)F)CC2C1.O=C1CC2CN(C(=O)Cc3nc(-c4ccc(F)cc4)ccc3[N+](=O)[O-])CC2C1.O[B]Oc1ccc(F)cc1 |
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| InChI | InChI=1S/C25H16FN3O6.C20H18FN3O4.C12H19NO3.C11H8FN3O2.C9H10F3NO2.C7H5ClO2.C6H5BFO2.C5H4ClN3O2.C3H7N.ClH/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;21-15-3-1-12(2-4-15)17-5-6-19(24(27)28)18(22-17)9-20(26)23-10-13-7-16(25)8-14(13)11-23;1-12(2,3)16-11(15)13-6-8-4-10(14)5-9(8)7-13;12-8-3-1-7(2-4-8)9-5-6-10(15(16)17)11(13)14-9;10-9(11,12)8(15)13-3-5-1-7(14)2-6(5)4-13;8-7(9)10-6-4-2-1-3-5-6;8-5-1-3-6(4-2-5)10-7-9;6-4-2-1-3(9(10)11)5(7)8-4;1-2-4-3-1;/h1-16H;1-6,13-14H,7-11H2;8-9H,4-7H2,1-3H3;1-6H,(H2,13,14);5-6H,1-4H2;1-5H;1-4,9H;1-2H,(H2,7,8);4H,1-3H2;1H |
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| InChIKey | RULXAHIYSPIBJY-UHFFFAOYSA-N |
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| XLogP | 18.75 |
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| TPSA | 521.16 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 30 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 147 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2099.06 |
| LogP ≤ 5 | 18.75 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 162193119?
The IUPAC name of CID 162193119 (CID 162193119) is not available.
What is the SMILES notation for CID 162193119?
The canonical SMILES for CID 162193119 is C1CNC1.CC(C)(C)OC(=O)N1CC2CC(=O)CC2C1.Cl.Nc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Cl)Oc1ccccc1.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].O=C1CC2CN(C(=O)C(F)(F)F)CC2C1.O=C1CC2CN(C(=O)Cc3nc(-c4ccc(F)cc4)ccc3[N+](=O)[O-])CC2C1.O[B]Oc1ccc(F)cc1.
What is the InChIKey of CID 162193119?
The InChIKey is RULXAHIYSPIBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3O6.C20H18FN3O4.C12H19NO3.C11H8FN3O2.C9H10F3NO2.C7H5ClO2.C6H5BFO2.C5H4ClN3O2.C3H7N.ClH/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;21-15-3-1-12(2-4-15)17-5-6-19(24(27)28)18(22-17)9-20(26)23-10-13-7-16(25)8-14(13)11-23;1-12(2,3)16-11(15)13-6-8-4-10(14)5-9(8)7-13;12-8-3-1-7(2-4-8)9-5-6-10(15(16)17)11(13)14-9;10-9(11,12)8(15)13-3-5-1-7(14)2-6(5)4-13;8-7(9)10-6-4-2-1-3-5-6;8-5-1-3-6(4-2-5)10-7-9;6-4-2-1-3(9(10)11)5(7)8-4;1-2-4-3-1;/h1-16H;1-6,13-14H,7-11H2;8-9H,4-7H2,1-3H3;1-6H,(H2,13,14);5-6H,1-4H2;1-5H;1-4,9H;1-2H,(H2,7,8);4H,1-3H2;1H.
What are the key properties of CID 162193119?
CID 162193119 has a molecular weight of 2099.06 g/mol, XLogP of 18.75, 15 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162193119 is sourced from PubChem (CID 162193119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).