About CID 158885397
CID 158885397 (PubChem CID 158885397) has the molecular formula C136H114F12Ir7N10O5Pt-8
and a molecular weight of 3737.05 g/mol.
Molecular Properties
| Compound Name | CID 158885397 |
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| PubChem CID | 158885397 |
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| Molecular Formula | C136H114F12Ir7N10O5Pt-8 |
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| Molecular Weight | 3737.05 g/mol |
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| Exact Mass | 3740.59 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C=C(C)O.CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt] |
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| InChI | InChI=1S/C36H48N2O2.C16H8F2N.C12H8F2N.C12H9FNO.2C11H6F2N.3C11H7FN.C5H8O2.7Ir.Pt/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-4(6)3-5(2)7;;;;;;;;/h13-22,39-40H,1-12H3;1-4,6-9H;2,4-7H,1H3;1,3-7,15H,8H2;2*1-4,6-7H;3*1-4,6-8H;3,6H,1-2H3;;;;;;;;/q;8*-1;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;;;; |
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| InChIKey | XIDAUBJAOKJELL-LBHPGYFVSA-N |
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| XLogP | 33.99 |
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| TPSA | 225.83 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 171 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3737.05 |
| LogP ≤ 5 | 33.99 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 158885397?
The IUPAC name of CID 158885397 (CID 158885397) is not available.
What is the SMILES notation for CID 158885397?
The canonical SMILES for CID 158885397 is CC(=O)C=C(C)O.CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].
What is the InChIKey of CID 158885397?
The InChIKey is XIDAUBJAOKJELL-LBHPGYFVSA-N. The full InChI is InChI=1S/C36H48N2O2.C16H8F2N.C12H8F2N.C12H9FNO.2C11H6F2N.3C11H7FN.C5H8O2.7Ir.Pt/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-4(6)3-5(2)7;;;;;;;;/h13-22,39-40H,1-12H3;1-4,6-9H;2,4-7H,1H3;1,3-7,15H,8H2;2*1-4,6-7H;3*1-4,6-8H;3,6H,1-2H3;;;;;;;;/q;8*-1;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;;;;.
What are the key properties of CID 158885397?
CID 158885397 has a molecular weight of 3737.05 g/mol, XLogP of 33.99, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158885397 is sourced from PubChem (CID 158885397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).