About CID 158838254
CID 158838254 (PubChem CID 158838254) has the molecular formula C122H102Ir4N10O8-4
and a molecular weight of 2605.09 g/mol.
Molecular Properties
| Compound Name | CID 158838254 |
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| PubChem CID | 158838254 |
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| Molecular Formula | C122H102Ir4N10O8-4 |
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| Molecular Weight | 2605.09 g/mol |
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| Exact Mass | 2606.64 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)C(c2ccccn2)=[C-]c2c1n1c3ccccc3c3cccc2c31.CC1(C)C(c2ccccn2)=[C-]c2c1n1c3ccccc3c3nccc2c31.CC1(C)C(c2nccc3ccccc23)=[C-]c2c1n1c3ccccc3c3cccc2c31.CC1(C)C(c2nccc3ccccc23)=[C-]c2c1n1c3ccccc3c3nccc2c31.[Ir].[Ir].[Ir].[Ir] |
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| InChI | InChI=1S/C28H19N2.C27H18N3.C24H17N2.C23H16N3.4C5H8O2.4Ir/c1-28(2)23(25-18-9-4-3-8-17(18)14-15-29-25)16-22-21-12-7-11-20-19-10-5-6-13-24(19)30(26(20)21)27(22)28;1-27(2)21(23-17-8-4-3-7-16(17)11-13-28-23)15-20-18-12-14-29-24-19-9-5-6-10-22(19)30(25(18)24)26(20)27;1-24(2)19(20-11-5-6-13-25-20)14-18-17-10-7-9-16-15-8-3-4-12-21(15)26(22(16)17)23(18)24;1-23(2)17(18-8-5-6-11-24-18)13-16-14-10-12-25-20-15-7-3-4-9-19(15)26(21(14)20)22(16)23;4*1-4(6)3-5(2)7;;;;/h3-15H,1-2H3;3-14H,1-2H3;3-13H,1-2H3;3-12H,1-2H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;; |
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| InChIKey | IJIASWGFCCJQJY-UHFFFAOYSA-N |
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| XLogP | 27.65 |
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| TPSA | 244.18 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 144 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2605.09 |
| LogP ≤ 5 | 27.65 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158838254?
The IUPAC name of CID 158838254 (CID 158838254) is not available.
What is the SMILES notation for CID 158838254?
The canonical SMILES for CID 158838254 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)C(c2ccccn2)=[C-]c2c1n1c3ccccc3c3cccc2c31.CC1(C)C(c2ccccn2)=[C-]c2c1n1c3ccccc3c3nccc2c31.CC1(C)C(c2nccc3ccccc23)=[C-]c2c1n1c3ccccc3c3cccc2c31.CC1(C)C(c2nccc3ccccc23)=[C-]c2c1n1c3ccccc3c3nccc2c31.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158838254?
The InChIKey is IJIASWGFCCJQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N2.C27H18N3.C24H17N2.C23H16N3.4C5H8O2.4Ir/c1-28(2)23(25-18-9-4-3-8-17(18)14-15-29-25)16-22-21-12-7-11-20-19-10-5-6-13-24(19)30(26(20)21)27(22)28;1-27(2)21(23-17-8-4-3-7-16(17)11-13-28-23)15-20-18-12-14-29-24-19-9-5-6-10-22(19)30(25(18)24)26(20)27;1-24(2)19(20-11-5-6-13-25-20)14-18-17-10-7-9-16-15-8-3-4-12-21(15)26(22(16)17)23(18)24;1-23(2)17(18-8-5-6-11-24-18)13-16-14-10-12-25-20-15-7-3-4-9-19(15)26(21(14)20)22(16)23;4*1-4(6)3-5(2)7;;;;/h3-15H,1-2H3;3-14H,1-2H3;3-13H,1-2H3;3-12H,1-2H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of CID 158838254?
CID 158838254 has a molecular weight of 2605.09 g/mol, XLogP of 27.65, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158838254 is sourced from PubChem (CID 158838254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).