About CID 161469992
CID 161469992 (PubChem CID 161469992) has the molecular formula C111H104F4Ir3N12O6Re-3
and a molecular weight of 2540.98 g/mol.
Molecular Properties
| Compound Name | CID 161469992 |
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| PubChem CID | 161469992 |
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| Molecular Formula | C111H104F4Ir3N12O6Re-3 |
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| Molecular Weight | 2540.98 g/mol |
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| Exact Mass | 2542.66 |
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| IUPAC Name | — |
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| SMILES | CCc1cccc(-c2[c-]cccc2)n1.FCc1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.[Ir+3].[Ir].[Ir].[Re].[c-]1c(-c2ccccn2)c2cc(c1-c1ccccn1)OCCCCCCCCOc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)OCCCCCCCCO2.[c-]1ccccc1-c1cccc(-c2[c-]cc(OCCCCCCCCOc3cccnc3-c3[c-]c(-c4ccccn4)ccc3)cc2)n1 |
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| InChI | InChI=1S/C47H50N5O4.C41H36N3O2.C13H12N.C10H6F4N3.3Ir.Re/c1-3-7-15-30-55-46-33-47(39(41-19-10-12-27-49-41)32-38(46)40-18-9-11-26-48-40)56-31-16-8-4-2-6-14-29-54-37-23-25-43(51-35-37)45-21-17-20-44(52-45)42-24-22-36(34-50-42)53-28-13-5-1;1(3-10-29-45-36-25-23-33(24-26-36)39-21-13-20-38(44-39)32-15-6-5-7-16-32)2-4-11-30-46-40-22-14-28-43-41(40)35-18-12-17-34(31-35)37-19-8-9-27-42-37;1-2-12-9-6-10-13(14-12)11-7-4-3-5-8-11;11-6-7-2-1-3-9(15-7)17-5-4-8(16-17)10(12,13)14;;;;/h9-12,17-27,33-35H,1-8,13-16,28-31H2;5-9,12-15,17-23,25-28H,1-4,10-11,29-30H2;3-7,9-10H,2H2,1H3;1-4H,6H2;;;;/q-1;-3;2*-1;;;+3; |
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| InChIKey | OBQPEHMIGKAZFE-UHFFFAOYSA-N |
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| XLogP | 26.44 |
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| TPSA | 202.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 137 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2540.98 |
| LogP ≤ 5 | 26.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 161469992?
The IUPAC name of CID 161469992 (CID 161469992) is not available.
What is the SMILES notation for CID 161469992?
The canonical SMILES for CID 161469992 is CCc1cccc(-c2[c-]cccc2)n1.FCc1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.[Ir+3].[Ir].[Ir].[Re].[c-]1c(-c2ccccn2)c2cc(c1-c1ccccn1)OCCCCCCCCOc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)OCCCCCCCCO2.[c-]1ccccc1-c1cccc(-c2[c-]cc(OCCCCCCCCOc3cccnc3-c3[c-]c(-c4ccccn4)ccc3)cc2)n1.
What is the InChIKey of CID 161469992?
The InChIKey is OBQPEHMIGKAZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N5O4.C41H36N3O2.C13H12N.C10H6F4N3.3Ir.Re/c1-3-7-15-30-55-46-33-47(39(41-19-10-12-27-49-41)32-38(46)40-18-9-11-26-48-40)56-31-16-8-4-2-6-14-29-54-37-23-25-43(51-35-37)45-21-17-20-44(52-45)42-24-22-36(34-50-42)53-28-13-5-1;1(3-10-29-45-36-25-23-33(24-26-36)39-21-13-20-38(44-39)32-15-6-5-7-16-32)2-4-11-30-46-40-22-14-28-43-41(40)35-18-12-17-34(31-35)37-19-8-9-27-42-37;1-2-12-9-6-10-13(14-12)11-7-4-3-5-8-11;11-6-7-2-1-3-9(15-7)17-5-4-8(16-17)10(12,13)14;;;;/h9-12,17-27,33-35H,1-8,13-16,28-31H2;5-9,12-15,17-23,25-28H,1-4,10-11,29-30H2;3-7,9-10H,2H2,1H3;1-4H,6H2;;;;/q-1;-3;2*-1;;;+3;.
What are the key properties of CID 161469992?
CID 161469992 has a molecular weight of 2540.98 g/mol, XLogP of 26.44, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161469992 is sourced from PubChem (CID 161469992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).