About CID 158456446
CID 158456446 (PubChem CID 158456446) has the molecular formula C108H92F6IrN7O3-
and a molecular weight of 1842.17 g/mol.
Molecular Properties
| Compound Name | CID 158456446 |
|---|
| PubChem CID | 158456446 |
|---|
| Molecular Formula | C108H92F6IrN7O3- |
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| Molecular Weight | 1842.17 g/mol |
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| Exact Mass | 1841.68 |
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| IUPAC Name | — |
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| SMILES | CCC(C)COc1ccc(C(C(=O)C(F)(F)F)=C(O)C(F)(F)F)cc1.CCC(C)Cc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.CCC(C)Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Ir] |
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| InChI | InChI=1S/C41H34N2.C35H30N2.C16H16F6O3.C16H12N3.Ir/c1-3-28(2)24-29-20-22-30(23-21-29)31-25-32(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-33(26-31)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-3-24(2)20-25-21-26(36-32-16-8-4-12-28(32)29-13-5-9-17-33(29)36)23-27(22-25)37-34-18-10-6-14-30(34)31-15-7-11-19-35(31)37;1-3-9(2)8-25-11-6-4-10(5-7-11)12(13(23)15(17,18)19)14(24)16(20,21)22;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;/h4-23,25-28H,3,24H2,1-2H3;4-19,21-24H,3,20H2,1-2H3;4-7,9,23H,3,8H2,1-2H3;3-6,8-9H,1-2H3;/q;;;-1; |
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| InChIKey | CIOWBNYZSLRNJV-UHFFFAOYSA-N |
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| XLogP | 29.13 |
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| TPSA | 96.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 125 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1842.17 |
| LogP ≤ 5 | 29.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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 158456446?
The IUPAC name of CID 158456446 (CID 158456446) is not available.
What is the SMILES notation for CID 158456446?
The canonical SMILES for CID 158456446 is CCC(C)COc1ccc(C(C(=O)C(F)(F)F)=C(O)C(F)(F)F)cc1.CCC(C)Cc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.CCC(C)Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Ir].
What is the InChIKey of CID 158456446?
The InChIKey is CIOWBNYZSLRNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2.C35H30N2.C16H16F6O3.C16H12N3.Ir/c1-3-28(2)24-29-20-22-30(23-21-29)31-25-32(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-33(26-31)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-3-24(2)20-25-21-26(36-32-16-8-4-12-28(32)29-13-5-9-17-33(29)36)23-27(22-25)37-34-18-10-6-14-30(34)31-15-7-11-19-35(31)37;1-3-9(2)8-25-11-6-4-10(5-7-11)12(13(23)15(17,18)19)14(24)16(20,21)22;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;/h4-23,25-28H,3,24H2,1-2H3;4-19,21-24H,3,20H2,1-2H3;4-7,9,23H,3,8H2,1-2H3;3-6,8-9H,1-2H3;/q;;;-1;.
What are the key properties of CID 158456446?
CID 158456446 has a molecular weight of 1842.17 g/mol, XLogP of 29.13, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158456446 is sourced from PubChem (CID 158456446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).