About CID 158572636
CID 158572636 (PubChem CID 158572636) has the molecular formula C126H86F13Ir5N24O10-5
and a molecular weight of 3304.29 g/mol.
Molecular Properties
| Compound Name | CID 158572636 |
|---|
| PubChem CID | 158572636 |
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| Molecular Formula | C126H86F13Ir5N24O10-5 |
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| Molecular Weight | 3304.29 g/mol |
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| Exact Mass | 3306.49 |
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| IUPAC Name | — |
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| SMILES | Cc1cc(C(F)(F)F)nn1-c1[c-]cc(C(F)(F)F)nc1.Cc1cc(C(F)(F)F)nn1-c1[c-]ccnc1.Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir].[Ir].[Ir].[Ir].[Ir] |
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| InChI | InChI=1S/2C15H9FN3.5C13H10N2O2.C11H6F6N3.C10H7F3N3.C10H5F2N2.5Ir/c2*1-9-8-19-12-5-3-2-4-10(12)14-11(15(19)17-9)6-7-13(16)18-14;5*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-4-9(11(15,16)17)19-20(6)7-2-3-8(18-5-7)10(12,13)14;1-7-5-9(10(11,12)13)15-16(7)8-3-2-4-14-6-8;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;;/h2*2-5,7-8H,1H3;5*2-7H,1H3,(H,16,17);3-5H,1H3;2,4-6H,1H3;1-3,5-6H;;;;;/q2*-1;;;;;;3*-1;;;;; |
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| InChIKey | ZERIEBVIAQYXDJ-UHFFFAOYSA-N |
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| XLogP | 26.71 |
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| TPSA | 423.18 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 29 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 178 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3304.29 |
| LogP ≤ 5 | 26.71 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 29 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158572636?
The IUPAC name of CID 158572636 (CID 158572636) is not available.
What is the SMILES notation for CID 158572636?
The canonical SMILES for CID 158572636 is Cc1cc(C(F)(F)F)nn1-c1[c-]cc(C(F)(F)F)nc1.Cc1cc(C(F)(F)F)nn1-c1[c-]ccnc1.Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158572636?
The InChIKey is ZERIEBVIAQYXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H9FN3.5C13H10N2O2.C11H6F6N3.C10H7F3N3.C10H5F2N2.5Ir/c2*1-9-8-19-12-5-3-2-4-10(12)14-11(15(19)17-9)6-7-13(16)18-14;5*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-4-9(11(15,16)17)19-20(6)7-2-3-8(18-5-7)10(12,13)14;1-7-5-9(10(11,12)13)15-16(7)8-3-2-4-14-6-8;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;;/h2*2-5,7-8H,1H3;5*2-7H,1H3,(H,16,17);3-5H,1H3;2,4-6H,1H3;1-3,5-6H;;;;;/q2*-1;;;;;;3*-1;;;;;.
What are the key properties of CID 158572636?
CID 158572636 has a molecular weight of 3304.29 g/mol, XLogP of 26.71, 8 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158572636 is sourced from PubChem (CID 158572636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).