About CID 161440491
CID 161440491 (PubChem CID 161440491) has the molecular formula C139H93AlF5IrN9O2Pt-
and a molecular weight of 2430.60 g/mol.
Molecular Properties
| Compound Name | CID 161440491 |
|---|
| PubChem CID | 161440491 |
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| Molecular Formula | C139H93AlF5IrN9O2Pt- |
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| Molecular Weight | 2430.60 g/mol |
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| Exact Mass | 2429.65 |
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| IUPAC Name | — |
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| SMILES | CC(C)(c1cccc(-c2[c-]cc(F)nc2F)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[Ir].[Pt+2].[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1 |
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| InChI | InChI=1S/C48H30.C36H24N2.C22H14F5N5.C12H10O.C11H8N.C10H9NO.Al.Ir.Pt/c1-3-19-41-37(15-1)39-17-5-7-21-43(39)47-29-35(23-25-45(41)47)33-13-9-11-31(27-33)32-12-10-14-34(28-32)36-24-26-46-42-20-4-2-16-38(42)40-18-6-8-22-44(40)48(46)30-36;1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;1-21(2,15-6-3-5-14(28-15)13-9-10-18(23)30-20(13)24)16-7-4-8-19(29-16)32-12-11-17(31-32)22(25,26)27;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;/h1-30H;1-24H;3-8,10-11H,1-2H3;1-9,13H;1-6,8-9H;2-6,12H,1H3;;;/q;;-2;;-1;;+2;;+2/p-2 |
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| InChIKey | GASNOWKSEWLYIO-UHFFFAOYSA-L |
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| XLogP | 35.85 |
|---|
| TPSA | 110.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 158 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2430.60 |
| LogP ≤ 5 | 35.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
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 161440491?
The IUPAC name of CID 161440491 (CID 161440491) is not available.
What is the SMILES notation for CID 161440491?
The canonical SMILES for CID 161440491 is CC(C)(c1cccc(-c2[c-]cc(F)nc2F)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[Ir].[Pt+2].[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of CID 161440491?
The InChIKey is GASNOWKSEWLYIO-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H30.C36H24N2.C22H14F5N5.C12H10O.C11H8N.C10H9NO.Al.Ir.Pt/c1-3-19-41-37(15-1)39-17-5-7-21-43(39)47-29-35(23-25-45(41)47)33-13-9-11-31(27-33)32-12-10-14-34(28-32)36-24-26-46-42-20-4-2-16-38(42)40-18-6-8-22-44(40)48(46)30-36;1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;1-21(2,15-6-3-5-14(28-15)13-9-10-18(23)30-20(13)24)16-7-4-8-19(29-16)32-12-11-17(31-32)22(25,26)27;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;/h1-30H;1-24H;3-8,10-11H,1-2H3;1-9,13H;1-6,8-9H;2-6,12H,1H3;;;/q;;-2;;-1;;+2;;+2/p-2.
What are the key properties of CID 161440491?
CID 161440491 has a molecular weight of 2430.60 g/mol, XLogP of 35.85, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161440491 is sourced from PubChem (CID 161440491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).