About CID 172918559
CID 172918559 (PubChem CID 172918559) has the molecular formula C78H76BBr5Cl3F10N16O11S2
and a molecular weight of 2184.37 g/mol.
Molecular Properties
| Compound Name | CID 172918559 |
|---|
| PubChem CID | 172918559 |
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| Molecular Formula | C78H76BBr5Cl3F10N16O11S2 |
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| Molecular Weight | 2184.37 g/mol |
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| Exact Mass | 2177.02 |
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| IUPAC Name | — |
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| SMILES | C.C1CCOC1.CO/N=C/c1cc(Br)cc(F)c1F.Clc1ccnc(Cl)n1.Fc1cc(-c2ccnc(Cl)n2)cc2cnn(C3CCCCO3)c12.Fc1cc(Br)cc2cn[nH]c12.Fc1cc(Br)cc2cnn(C3CCCCO3)c12.Fc1cc(Br)cc2cnn(C3CCCCO3)c12.NN.O=Cc1cc(Br)cc(F)c1F.O=Cc1cccc(F)c1F.O=S(=O)(O)O.[B]=NS |
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| InChI | InChI=1S/C16H14ClFN4O.2C12H12BrFN2O.C8H6BrF2NO.C7H3BrF2O.C7H4BrFN2.C7H4F2O.C4H2Cl2N2.C4H8O.CH4.BHNS.H4N2.H2O4S/c17-16-19-5-4-13(21-16)10-7-11-9-20-22(15(11)12(18)8-10)14-3-1-2-6-23-14;2*13-9-5-8-7-15-16(12(8)10(14)6-9)11-3-1-2-4-17-11;1-13-12-4-5-2-6(9)3-7(10)8(5)11;8-5-1-4(3-11)7(10)6(9)2-5;8-5-1-4-3-10-11-7(4)6(9)2-5;8-6-3-1-2-5(4-10)7(6)9;5-3-1-2-7-4(6)8-3;1-2-4-5-3-1;;1-2-3;1-2;1-5(2,3)4/h4-5,7-9,14H,1-3,6H2;2*5-7,11H,1-4H2;2-4H,1H3;1-3H;1-3H,(H,10,11);1-4H;1-2H;1-4H2;1H4;3H;1-2H2;(H2,1,2,3,4)/b;;;12-4+;;;;;;;;; |
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| InChIKey | RLLRRHSCFGLLJW-ZNNSDGJPSA-N |
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| XLogP | 22.31 |
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| TPSA | 365.35 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 25 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 126 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2184.37 |
| LogP ≤ 5 | 22.31 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 172918559?
The IUPAC name of CID 172918559 (CID 172918559) is not available.
What is the SMILES notation for CID 172918559?
The canonical SMILES for CID 172918559 is C.C1CCOC1.CO/N=C/c1cc(Br)cc(F)c1F.Clc1ccnc(Cl)n1.Fc1cc(-c2ccnc(Cl)n2)cc2cnn(C3CCCCO3)c12.Fc1cc(Br)cc2cn[nH]c12.Fc1cc(Br)cc2cnn(C3CCCCO3)c12.Fc1cc(Br)cc2cnn(C3CCCCO3)c12.NN.O=Cc1cc(Br)cc(F)c1F.O=Cc1cccc(F)c1F.O=S(=O)(O)O.[B]=NS.
What is the InChIKey of CID 172918559?
The InChIKey is RLLRRHSCFGLLJW-ZNNSDGJPSA-N. The full InChI is InChI=1S/C16H14ClFN4O.2C12H12BrFN2O.C8H6BrF2NO.C7H3BrF2O.C7H4BrFN2.C7H4F2O.C4H2Cl2N2.C4H8O.CH4.BHNS.H4N2.H2O4S/c17-16-19-5-4-13(21-16)10-7-11-9-20-22(15(11)12(18)8-10)14-3-1-2-6-23-14;2*13-9-5-8-7-15-16(12(8)10(14)6-9)11-3-1-2-4-17-11;1-13-12-4-5-2-6(9)3-7(10)8(5)11;8-5-1-4(3-11)7(10)6(9)2-5;8-5-1-4-3-10-11-7(4)6(9)2-5;8-6-3-1-2-5(4-10)7(6)9;5-3-1-2-7-4(6)8-3;1-2-4-5-3-1;;1-2-3;1-2;1-5(2,3)4/h4-5,7-9,14H,1-3,6H2;2*5-7,11H,1-4H2;2-4H,1H3;1-3H;1-3H,(H,10,11);1-4H;1-2H;1-4H2;1H4;3H;1-2H2;(H2,1,2,3,4)/b;;;12-4+;;;;;;;;;.
What are the key properties of CID 172918559?
CID 172918559 has a molecular weight of 2184.37 g/mol, XLogP of 22.31, 8 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172918559 is sourced from PubChem (CID 172918559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).