About CID 159346776
CID 159346776 (PubChem CID 159346776) has the molecular formula C117H85IrN9OPS2-
and a molecular weight of 1922.37 g/mol.
Molecular Properties
| Compound Name | CID 159346776 |
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| PubChem CID | 159346776 |
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| Molecular Formula | C117H85IrN9OPS2- |
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| Molecular Weight | 1922.37 g/mol |
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| Exact Mass | 1921.58 |
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| IUPAC Name | — |
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| SMILES | [2H]S.[H]/P=N/[2H].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.c1cc2c3c(c1)ccc[n+]3CO2.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5ccccc54)nccc3c2c1 |
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| InChI | InChI=1S/C44H32N2.C35H21N3S.C17H12N.C11H8N.C10H8NO.Ir.H2NP.H2S/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-5-13-29-23(9-1)24-10-2-6-14-30(24)37(29)22-17-18-33-28(21-22)27-19-20-36-35(34(27)39-33)38-31-15-7-3-11-25(31)26-12-4-8-16-32(26)38;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;;1-2;/h1-32H;1-21H;1-9,11-13H;1-6,8-9H;1-6H,7H2;;1-2H;1H2/q;;2*-1;+1;;;/i/hD2 |
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| InChIKey | BKJJCLOSZLCDBC-ZSJDYOACSA-N |
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| XLogP | 31.49 |
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| TPSA | 91.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 131 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1922.37 |
| LogP ≤ 5 | 31.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 159346776?
The IUPAC name of CID 159346776 (CID 159346776) is not available.
What is the SMILES notation for CID 159346776?
The canonical SMILES for CID 159346776 is [2H]S.[H]/P=N/[2H].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.c1cc2c3c(c1)ccc[n+]3CO2.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3c(-n4c5ccccc5c5ccccc54)nccc3c2c1.
What is the InChIKey of CID 159346776?
The InChIKey is BKJJCLOSZLCDBC-ZSJDYOACSA-N. The full InChI is InChI=1S/C44H32N2.C35H21N3S.C17H12N.C11H8N.C10H8NO.Ir.H2NP.H2S/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-5-13-29-23(9-1)24-10-2-6-14-30(24)37(29)22-17-18-33-28(21-22)27-19-20-36-35(34(27)39-33)38-31-15-7-3-11-25(31)26-12-4-8-16-32(26)38;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;;1-2;/h1-32H;1-21H;1-9,11-13H;1-6,8-9H;1-6H,7H2;;1-2H;1H2/q;;2*-1;+1;;;/i/hD2.
What are the key properties of CID 159346776?
CID 159346776 has a molecular weight of 1922.37 g/mol, XLogP of 31.49, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159346776 is sourced from PubChem (CID 159346776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).