About CID 160772291
CID 160772291 (PubChem CID 160772291) has the molecular formula C130H121B2Br3F3IrN6O7SSi2-2
and a molecular weight of 2478.22 g/mol.
Molecular Properties
| Compound Name | CID 160772291 |
|---|
| PubChem CID | 160772291 |
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| Molecular Formula | C130H121B2Br3F3IrN6O7SSi2-2 |
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| Molecular Weight | 2478.22 g/mol |
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| Exact Mass | 2474.59 |
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| IUPAC Name | — |
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| SMILES | C.C.C.CO.CO.Cc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)ncc1Br.Cc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)ncc1[Si](C)(C)C.Cc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)ncc1[Si](C)(C)C.Cc1cc(Br)ncc1Br.O=S(=O)(O)C(F)(F)F.OB(O)c1ccc2c3ccccc3c3ccccc3c2c1.[B].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
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| InChI | InChI=1S/2C27H25NSi.C24H16BrN.C18H13BO2.2C11H8N.C6H5Br2N.CHF3O3S.2CH4O.3CH4.B.Ir/c2*1-18-15-26(28-17-27(18)29(2,3)4)19-13-14-24-22-11-6-5-9-20(22)21-10-7-8-12-23(21)25(24)16-19;1-15-12-24(26-14-23(15)25)16-10-11-21-19-8-3-2-6-17(19)18-7-4-5-9-20(18)22(21)13-16;20-19(21)12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-2-6(8)9-3-5(4)7;2-1(3,4)8(5,6)7;2*1-2;;;;;/h2*5-17H,1-4H3;2-14H,1H3;1-11,20-21H;2*1-6,8-9H;2-3H,1H3;(H,5,6,7);2*2H,1H3;3*1H4;;/q;;;;2*-1;;;;;;;;; |
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| InChIKey | LRBNYPBZKUPNQE-UHFFFAOYSA-N |
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| XLogP | 33.38 |
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| TPSA | 212.63 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 155 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2478.22 |
| LogP ≤ 5 | 33.38 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 160772291?
The IUPAC name of CID 160772291 (CID 160772291) is not available.
What is the SMILES notation for CID 160772291?
The canonical SMILES for CID 160772291 is C.C.C.CO.CO.Cc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)ncc1Br.Cc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)ncc1[Si](C)(C)C.Cc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)ncc1[Si](C)(C)C.Cc1cc(Br)ncc1Br.O=S(=O)(O)C(F)(F)F.OB(O)c1ccc2c3ccccc3c3ccccc3c2c1.[B].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 160772291?
The InChIKey is LRBNYPBZKUPNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H25NSi.C24H16BrN.C18H13BO2.2C11H8N.C6H5Br2N.CHF3O3S.2CH4O.3CH4.B.Ir/c2*1-18-15-26(28-17-27(18)29(2,3)4)19-13-14-24-22-11-6-5-9-20(22)21-10-7-8-12-23(21)25(24)16-19;1-15-12-24(26-14-23(15)25)16-10-11-21-19-8-3-2-6-17(19)18-7-4-5-9-20(18)22(21)13-16;20-19(21)12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-2-6(8)9-3-5(4)7;2-1(3,4)8(5,6)7;2*1-2;;;;;/h2*5-17H,1-4H3;2-14H,1H3;1-11,20-21H;2*1-6,8-9H;2-3H,1H3;(H,5,6,7);2*2H,1H3;3*1H4;;/q;;;;2*-1;;;;;;;;;.
What are the key properties of CID 160772291?
CID 160772291 has a molecular weight of 2478.22 g/mol, XLogP of 33.38, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160772291 is sourced from PubChem (CID 160772291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).