About CID 162254180
CID 162254180 (PubChem CID 162254180) has the molecular formula C75H83Ac3B3Br5IN8NaO11Pr3
and a molecular weight of 2958.11 g/mol.
Molecular Properties
| Compound Name | CID 162254180 |
|---|
| PubChem CID | 162254180 |
|---|
| Molecular Formula | C75H83Ac3B3Br5IN8NaO11Pr3 |
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| Molecular Weight | 2958.11 g/mol |
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| Exact Mass | 2952.94 |
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| IUPAC Name | — |
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| SMILES | Brc1ccc(I)nc1.CCN(CCOC)Cc1ccc(-c2ccc(N)c3ccccc23)cn1.CCN(CCOC)Cc1ccc(Br)cn1.Cc1ccc(B(O)O)c2ccccc12.Cc1ccc(Br)c2ccccc12.Nc1ccc(Br)c2ccccc12.O=Cc1ccc(Br)cn1.OB(O)O.OO.[Ac].[Ac].[Ac].[B-]O.[Na+].[Pr].[Pr].[Pr] |
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| InChI | InChI=1S/C21H25N3O.C11H11BO2.C11H17BrN2O.C11H9Br.C10H8BrN.C6H4BrNO.C5H3BrIN.3Ac.BH3O3.BHO.Na.H2O2.3Pr/c1-3-24(12-13-25-2)15-17-9-8-16(14-23-17)18-10-11-21(22)20-7-5-4-6-19(18)20;1-8-6-7-11(12(13)14)10-5-3-2-4-9(8)10;1-3-14(6-7-15-2)9-11-5-4-10(12)8-13-11;1-8-6-7-11(12)10-5-3-2-4-9(8)10;11-9-5-6-10(12)8-4-2-1-3-7(8)9;7-5-1-2-6(4-9)8-3-5;6-4-1-2-5(7)8-3-4;;;;2-1(3)4;1-2;;1-2;;;/h4-11,14H,3,12-13,15,22H2,1-2H3;2-7,13-14H,1H3;4-5,8H,3,6-7,9H2,1-2H3;2-7H,1H3;1-6H,12H2;1-4H;1-3H;;;;2-4H;2H;;1-2H;;;/q;;;;;;;;;;;-1;+1;;;; |
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| InChIKey | QVVKZEXWXDFASS-UHFFFAOYSA-N |
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| XLogP | 12.33 |
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| TPSA | 307.45 Ų |
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| H-Bond Donors | 10 |
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| H-Bond Acceptors | 19 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 110 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2958.11 |
| LogP ≤ 5 | 12.33 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 162254180?
The IUPAC name of CID 162254180 (CID 162254180) is not available.
What is the SMILES notation for CID 162254180?
The canonical SMILES for CID 162254180 is Brc1ccc(I)nc1.CCN(CCOC)Cc1ccc(-c2ccc(N)c3ccccc23)cn1.CCN(CCOC)Cc1ccc(Br)cn1.Cc1ccc(B(O)O)c2ccccc12.Cc1ccc(Br)c2ccccc12.Nc1ccc(Br)c2ccccc12.O=Cc1ccc(Br)cn1.OB(O)O.OO.[Ac].[Ac].[Ac].[B-]O.[Na+].[Pr].[Pr].[Pr].
What is the InChIKey of CID 162254180?
The InChIKey is QVVKZEXWXDFASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.C11H11BO2.C11H17BrN2O.C11H9Br.C10H8BrN.C6H4BrNO.C5H3BrIN.3Ac.BH3O3.BHO.Na.H2O2.3Pr/c1-3-24(12-13-25-2)15-17-9-8-16(14-23-17)18-10-11-21(22)20-7-5-4-6-19(18)20;1-8-6-7-11(12(13)14)10-5-3-2-4-9(8)10;1-3-14(6-7-15-2)9-11-5-4-10(12)8-13-11;1-8-6-7-11(12)10-5-3-2-4-9(8)10;11-9-5-6-10(12)8-4-2-1-3-7(8)9;7-5-1-2-6(4-9)8-3-5;6-4-1-2-5(7)8-3-4;;;;2-1(3)4;1-2;;1-2;;;/h4-11,14H,3,12-13,15,22H2,1-2H3;2-7,13-14H,1H3;4-5,8H,3,6-7,9H2,1-2H3;2-7H,1H3;1-6H,12H2;1-4H;1-3H;;;;2-4H;2H;;1-2H;;;/q;;;;;;;;;;;-1;+1;;;;.
What are the key properties of CID 162254180?
CID 162254180 has a molecular weight of 2958.11 g/mol, XLogP of 12.33, 15 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162254180 is sourced from PubChem (CID 162254180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).