About CID 160569636
CID 160569636 (PubChem CID 160569636) has the molecular formula C157H122F9Ir6N14O6-9
and a molecular weight of 3625.08 g/mol.
Molecular Properties
| Compound Name | CID 160569636 |
|---|
| PubChem CID | 160569636 |
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| Molecular Formula | C157H122F9Ir6N14O6-9 |
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| Molecular Weight | 3625.08 g/mol |
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| Exact Mass | 3627.74 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12 |
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| InChI | InChI=1S/C25H21N2.C20H16NO2.C19H12N.3C18H13FN.C11H8N.2C9H5F3N3.2C5H8O2.6Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2*1-4(6)3-5(2)7;;;;;;/h3-5,7-18H,1-2H3;3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3*3-5,7-10H,1-2H3;1-6,8-9H;2*1-5H;2*3,6H,1-2H3;;;;;;/q9*-1;;;;;;;; |
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| InChIKey | BLSGSEPKESZJNT-UHFFFAOYSA-N |
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| XLogP | 37.89 |
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| TPSA | 266.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 192 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3625.08 |
| LogP ≤ 5 | 37.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 160569636?
The IUPAC name of CID 160569636 (CID 160569636) is not available.
What is the SMILES notation for CID 160569636?
The canonical SMILES for CID 160569636 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.
What is the InChIKey of CID 160569636?
The InChIKey is BLSGSEPKESZJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.C20H16NO2.C19H12N.3C18H13FN.C11H8N.2C9H5F3N3.2C5H8O2.6Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2*1-4(6)3-5(2)7;;;;;;/h3-5,7-18H,1-2H3;3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3*3-5,7-10H,1-2H3;1-6,8-9H;2*1-5H;2*3,6H,1-2H3;;;;;;/q9*-1;;;;;;;;.
What are the key properties of CID 160569636?
CID 160569636 has a molecular weight of 3625.08 g/mol, XLogP of 37.89, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160569636 is sourced from PubChem (CID 160569636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).