About CID 157211550
CID 157211550 (PubChem CID 157211550) has the molecular formula C171H127AlBFIrN6O5PS2-
and a molecular weight of 2690.05 g/mol.
Molecular Properties
| Compound Name | CID 157211550 |
|---|
| PubChem CID | 157211550 |
|---|
| Molecular Formula | C171H127AlBFIrN6O5PS2- |
|---|
| Molecular Weight | 2690.05 g/mol |
|---|
| Exact Mass | 2688.86 |
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| IUPAC Name | — |
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| SMILES | C.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc21.P.[B]F.[H][H].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1 |
|---|
| InChI | InChI=1S/C51H38N2.2C36H22S.C15H10N.3C9H7NO.C5H8O2.CH4.Al.BF.Ir.H3P.H2/c1-51(2)47-19-11-9-17-43(47)44-31-30-42(34-48(44)51)52(40-26-21-36(22-27-40)35-13-5-3-6-14-35)41-28-23-37(24-29-41)38-25-32-50-46(33-38)45-18-10-12-20-49(45)53(50)39-15-7-4-8-16-39;2*1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;;1-2;;;/h3-34H,1-2H3;2*1-22H;1-6,8-11H;3*1-6,11H;3,6H,1-2H3;1H4;;;;1H3;1H/q;;;-1;;;;;;+3;;;;/p-3 |
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| InChIKey | DDGBSYYNSSZSJV-UHFFFAOYSA-K |
|---|
| XLogP | 47.16 |
|---|
| TPSA | 124.72 Ų |
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| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 189 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2690.05 |
| LogP ≤ 5 | 47.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157211550?
The IUPAC name of CID 157211550 (CID 157211550) is not available.
What is the SMILES notation for CID 157211550?
The canonical SMILES for CID 157211550 is C.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc21.P.[B]F.[H][H].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 157211550?
The InChIKey is DDGBSYYNSSZSJV-UHFFFAOYSA-K. The full InChI is InChI=1S/C51H38N2.2C36H22S.C15H10N.3C9H7NO.C5H8O2.CH4.Al.BF.Ir.H3P.H2/c1-51(2)47-19-11-9-17-43(47)44-31-30-42(34-48(44)51)52(40-26-21-36(22-27-40)35-13-5-3-6-14-35)41-28-23-37(24-29-41)38-25-32-50-46(33-38)45-18-10-12-20-49(45)53(50)39-15-7-4-8-16-39;2*1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;;1-2;;;/h3-34H,1-2H3;2*1-22H;1-6,8-11H;3*1-6,11H;3,6H,1-2H3;1H4;;;;1H3;1H/q;;;-1;;;;;;+3;;;;/p-3.
What are the key properties of CID 157211550?
CID 157211550 has a molecular weight of 2690.05 g/mol, XLogP of 47.16, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157211550 is sourced from PubChem (CID 157211550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).