About CID 159478522
CID 159478522 (PubChem CID 159478522) has the molecular formula C142H112F3Ir5N10O4-5
and a molecular weight of 3040.60 g/mol.
Molecular Properties
| Compound Name | CID 159478522 |
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| PubChem CID | 159478522 |
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| Molecular Formula | C142H112F3Ir5N10O4-5 |
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| Molecular Weight | 3040.60 g/mol |
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| Exact Mass | 3042.70 |
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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)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C)cccc3C)n21.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1cccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1 |
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| InChI | InChI=1S/2C24H19N2.C23H15N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.5Ir/c1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;1-2-10-18(11-3-1)23-24-20-14-6-7-15-22(20)25(23)21-16-8-12-17-9-4-5-13-19(17)21;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;;;/h4-9,11-14H,1-3H3;1-17H,18H2;1-10,12-16H;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;;;;;/q-1;+1;5*-1;;;;;;; |
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| InChIKey | OWEGGJJDRCMQPE-UHFFFAOYSA-N |
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| XLogP | 34.83 |
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| TPSA | 168.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 164 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3040.60 |
| LogP ≤ 5 | 34.83 |
| H-Bond Donors ≤ 5 | 2 |
| 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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159478522?
The IUPAC name of CID 159478522 (CID 159478522) is not available.
What is the SMILES notation for CID 159478522?
The canonical SMILES for CID 159478522 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C)cccc3C)n21.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1cccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.
What is the InChIKey of CID 159478522?
The InChIKey is OWEGGJJDRCMQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H19N2.C23H15N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.5Ir/c1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;1-2-10-18(11-3-1)23-24-20-14-6-7-15-22(20)25(23)21-16-8-12-17-9-4-5-13-19(17)21;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;;;/h4-9,11-14H,1-3H3;1-17H,18H2;1-10,12-16H;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;;;;;/q-1;+1;5*-1;;;;;;;.
What are the key properties of CID 159478522?
CID 159478522 has a molecular weight of 3040.60 g/mol, XLogP of 34.83, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159478522 is sourced from PubChem (CID 159478522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).