About CID 159049789
CID 159049789 (PubChem CID 159049789) has the molecular formula C107H81F12Ir4N27O4-6
and a molecular weight of 2805.85 g/mol.
Molecular Properties
| Compound Name | CID 159049789 |
|---|
| PubChem CID | 159049789 |
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| Molecular Formula | C107H81F12Ir4N27O4-6 |
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| Molecular Weight | 2805.85 g/mol |
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| Exact Mass | 2807.53 |
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| IUPAC Name | — |
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| SMILES | Cc1c(C)n(C)c2cc(-c3nc(C(F)(F)F)n[n-]3)ncc12.Cc1c(C)n(C)c2cc(-c3nnn[n-]3)ncc12.Cc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c(C)n(C)c2cnc(C(=O)O)cc12.Cc1cccc(C)c1-n1ccnc1-c1[c-]ccnc1.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.[Ir].[Ir].[Ir].[Ir] |
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| InChI | InChI=1S/C16H14N3.3C15H7F3N3.C13H11F3N5.C11H11N6.2C11H12N2O2.4Ir/c1-12-5-3-6-13(2)15(12)19-10-9-18-16(19)14-7-4-8-17-11-14;3*16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-6-7(2)21(3)10-4-9(17-5-8(6)10)11-18-12(20-19-11)13(14,15)16;1-6-7(2)17(3)10-4-9(12-5-8(6)10)11-13-15-16-14-11;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;1-6-7(2)13(3)10-5-12-9(11(14)15)4-8(6)10;;;;/h3-6,8-11H,1-2H3;3*1-4,6-8H;4-5H,1-3H3;4-5H,1-3H3;2*4-5H,1-3H3,(H,14,15);;;;/q6*-1;;;;;; |
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| InChIKey | OCQULRJQKNKELS-UHFFFAOYSA-N |
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| XLogP | 22.30 |
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| TPSA | 359.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 27 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 154 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2805.85 |
| LogP ≤ 5 | 22.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'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 159049789?
The IUPAC name of CID 159049789 (CID 159049789) is not available.
What is the SMILES notation for CID 159049789?
The canonical SMILES for CID 159049789 is Cc1c(C)n(C)c2cc(-c3nc(C(F)(F)F)n[n-]3)ncc12.Cc1c(C)n(C)c2cc(-c3nnn[n-]3)ncc12.Cc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c(C)n(C)c2cnc(C(=O)O)cc12.Cc1cccc(C)c1-n1ccnc1-c1[c-]ccnc1.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 159049789?
The InChIKey is OCQULRJQKNKELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N3.3C15H7F3N3.C13H11F3N5.C11H11N6.2C11H12N2O2.4Ir/c1-12-5-3-6-13(2)15(12)19-10-9-18-16(19)14-7-4-8-17-11-14;3*16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-6-7(2)21(3)10-4-9(17-5-8(6)10)11-18-12(20-19-11)13(14,15)16;1-6-7(2)17(3)10-4-9(12-5-8(6)10)11-13-15-16-14-11;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;1-6-7(2)13(3)10-5-12-9(11(14)15)4-8(6)10;;;;/h3-6,8-11H,1-2H3;3*1-4,6-8H;4-5H,1-3H3;4-5H,1-3H3;2*4-5H,1-3H3,(H,14,15);;;;/q6*-1;;;;;;.
What are the key properties of CID 159049789?
CID 159049789 has a molecular weight of 2805.85 g/mol, XLogP of 22.30, 6 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159049789 is sourced from PubChem (CID 159049789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).