About CID 159457836
CID 159457836 (PubChem CID 159457836) has the molecular formula C74H79B2Br2Cl4F5K3N19O8PS
and a molecular weight of 1961.14 g/mol.
Molecular Properties
| Compound Name | CID 159457836 |
|---|
| PubChem CID | 159457836 |
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| Molecular Formula | C74H79B2Br2Cl4F5K3N19O8PS |
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| Molecular Weight | 1961.14 g/mol |
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| Exact Mass | 1956.20 |
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| IUPAC Name | — |
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| SMILES | CC(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C)n3C)ccc2n1.CC(Cl)Cl.CC(Cl)Cl.CO.Cc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(N)cn3n2)n1C.Cc1nc(-c2ccc(F)cc2)c(Br)n1C.Cc1nc(-c2ccc(F)cc2)cn1C.Cc1nc(Br)cn1C.O=[P+]([O-])O[O-].OB(O)c1ccc(F)cc1.[B]=NS.[K+].[K][K] |
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| InChI | InChI=1S/C19H17FN6O.C17H15FN6.C11H10BrFN2.C11H11FN2.C6H6BFO2.C5H7BrN2.2C2H4Cl2.CH4O.BHNS.3K.HO4P/c1-11-21-18(13-4-6-14(20)7-5-13)19(25(11)3)15-8-9-17-23-16(22-12(2)27)10-26(17)24-15;1-10-20-16(11-3-5-12(18)6-4-11)17(23(10)2)13-7-8-15-21-14(19)9-24(15)22-13;1-7-14-10(11(12)15(7)2)8-3-5-9(13)6-4-8;1-8-13-11(7-14(8)2)9-3-5-10(12)6-4-9;8-6-3-1-5(2-4-6)7(9)10;1-4-7-5(6)3-8(4)2;2*1-2(3)4;1-2;1-2-3;;;;1-4-5(2)3/h4-10H,1-3H3,(H,22,27);3-9H,19H2,1-2H3;3-6H,1-2H3;3-7H,1-2H3;1-4,9-10H;3H,1-2H3;2*2H,1H3;2H,1H3;3H;;;;1H/q;;;;;;;;;;;;+1;/p-1 |
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| InChIKey | FXSFOMFBHIXKOR-UHFFFAOYSA-M |
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| XLogP | 10.81 |
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| TPSA | 350.07 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 27 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 119 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1961.14 |
| LogP ≤ 5 | 10.81 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159457836?
The IUPAC name of CID 159457836 (CID 159457836) is not available.
What is the SMILES notation for CID 159457836?
The canonical SMILES for CID 159457836 is CC(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C)n3C)ccc2n1.CC(Cl)Cl.CC(Cl)Cl.CO.Cc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(N)cn3n2)n1C.Cc1nc(-c2ccc(F)cc2)c(Br)n1C.Cc1nc(-c2ccc(F)cc2)cn1C.Cc1nc(Br)cn1C.O=[P+]([O-])O[O-].OB(O)c1ccc(F)cc1.[B]=NS.[K+].[K][K].
What is the InChIKey of CID 159457836?
The InChIKey is FXSFOMFBHIXKOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17FN6O.C17H15FN6.C11H10BrFN2.C11H11FN2.C6H6BFO2.C5H7BrN2.2C2H4Cl2.CH4O.BHNS.3K.HO4P/c1-11-21-18(13-4-6-14(20)7-5-13)19(25(11)3)15-8-9-17-23-16(22-12(2)27)10-26(17)24-15;1-10-20-16(11-3-5-12(18)6-4-11)17(23(10)2)13-7-8-15-21-14(19)9-24(15)22-13;1-7-14-10(11(12)15(7)2)8-3-5-9(13)6-4-8;1-8-13-11(7-14(8)2)9-3-5-10(12)6-4-9;8-6-3-1-5(2-4-6)7(9)10;1-4-7-5(6)3-8(4)2;2*1-2(3)4;1-2;1-2-3;;;;1-4-5(2)3/h4-10H,1-3H3,(H,22,27);3-9H,19H2,1-2H3;3-6H,1-2H3;3-7H,1-2H3;1-4,9-10H;3H,1-2H3;2*2H,1H3;2H,1H3;3H;;;;1H/q;;;;;;;;;;;;+1;/p-1.
What are the key properties of CID 159457836?
CID 159457836 has a molecular weight of 1961.14 g/mol, XLogP of 10.81, 9 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159457836 is sourced from PubChem (CID 159457836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).