About CID 157149637
CID 157149637 (PubChem CID 157149637) has the molecular formula C102H90Ir5N11O3S
and a molecular weight of 2511.07 g/mol.
Molecular Properties
| Compound Name | CID 157149637 |
|---|
| PubChem CID | 157149637 |
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| Molecular Formula | C102H90Ir5N11O3S |
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| Molecular Weight | 2511.07 g/mol |
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| Exact Mass | 2513.51 |
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| IUPAC Name | — |
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| SMILES | CCCOc1cn2c3ccccc3c3ccc[c-]c3c2n1.COc1cnc2c3[c-]cccc3c3ccccc3n12.Cc1ccc(C)c2c1c1ccc[c-]c1c1nccn12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cccc2c1c1nc3c4ccccc4oc3n1c1ccccc21.[c-]1cccc2c1c1nc3c4ncccc4sc3n1c1ccccc21 |
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| InChI | InChI=1S/C21H11N2O.C20H10N3S.C18H15N2O.C17H13N2.C16H11N2O.10CH3.5Ir/c1-2-9-15-13(7-1)14-8-3-5-11-17(14)23-20(15)22-19-16-10-4-6-12-18(16)24-21(19)23;1-2-8-14-12(6-1)13-7-3-4-9-15(13)23-19(14)22-18-17-16(24-20(18)23)10-5-11-21-17;1-2-11-21-17-12-20-16-10-6-5-8-14(16)13-7-3-4-9-15(13)18(20)19-17;1-11-7-8-12(2)16-15(11)13-5-3-4-6-14(13)17-18-9-10-19(16)17;1-19-15-10-17-16-13-8-3-2-6-11(13)12-7-4-5-9-14(12)18(15)16;;;;;;;;;;;;;;;/h1-8,10-12H;1-7,9-11H;3-8,10,12H,2,11H2,1H3;3-5,7-10H,1-2H3;2-7,9-10H,1H3;10*1H3;;;;;/q15*-1;5*+3 |
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| InChIKey | VIDWEVTVELMDGU-UHFFFAOYSA-N |
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| XLogP | 26.77 |
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| TPSA | 130.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 122 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2511.07 |
| LogP ≤ 5 | 26.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
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 157149637?
The IUPAC name of CID 157149637 (CID 157149637) is not available.
What is the SMILES notation for CID 157149637?
The canonical SMILES for CID 157149637 is CCCOc1cn2c3ccccc3c3ccc[c-]c3c2n1.COc1cnc2c3[c-]cccc3c3ccccc3n12.Cc1ccc(C)c2c1c1ccc[c-]c1c1nccn12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cccc2c1c1nc3c4ccccc4oc3n1c1ccccc21.[c-]1cccc2c1c1nc3c4ncccc4sc3n1c1ccccc21.
What is the InChIKey of CID 157149637?
The InChIKey is VIDWEVTVELMDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N2O.C20H10N3S.C18H15N2O.C17H13N2.C16H11N2O.10CH3.5Ir/c1-2-9-15-13(7-1)14-8-3-5-11-17(14)23-20(15)22-19-16-10-4-6-12-18(16)24-21(19)23;1-2-8-14-12(6-1)13-7-3-4-9-15(13)23-19(14)22-18-17-16(24-20(18)23)10-5-11-21-17;1-2-11-21-17-12-20-16-10-6-5-8-14(16)13-7-3-4-9-15(13)18(20)19-17;1-11-7-8-12(2)16-15(11)13-5-3-4-6-14(13)17-18-9-10-19(16)17;1-19-15-10-17-16-13-8-3-2-6-11(13)12-7-4-5-9-14(12)18(15)16;;;;;;;;;;;;;;;/h1-8,10-12H;1-7,9-11H;3-8,10,12H,2,11H2,1H3;3-5,7-10H,1-2H3;2-7,9-10H,1H3;10*1H3;;;;;/q15*-1;5*+3.
What are the key properties of CID 157149637?
CID 157149637 has a molecular weight of 2511.07 g/mol, XLogP of 26.77, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157149637 is sourced from PubChem (CID 157149637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).