About CID 157359145
CID 157359145 (PubChem CID 157359145) has the molecular formula C112H84Ir6N14-6
and a molecular weight of 2779.30 g/mol.
Molecular Properties
| Compound Name | CID 157359145 |
|---|
| PubChem CID | 157359145 |
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| Molecular Formula | C112H84Ir6N14-6 |
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| Molecular Weight | 2779.30 g/mol |
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| Exact Mass | 2782.48 |
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| IUPAC Name | — |
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| SMILES | Cc1cc(C)c2c(c1)c1ccc[c-]c1c1nccn12.Cc1cc2c3ccc[c-]c3c3nccn3c2cc1C.Cc1ccc2c(c1)c1ccc[c-]c1c1nc3nccnc3n21.Cc1ccc2c(c1)c1ccc[c-]c1c1nccn21.Cc1cccc(C)c1-c1ccc2c(c1)c1ccc[c-]c1c1nccn21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nccn1c1ccc(C3CCCCC3)cc21 |
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| InChI | InChI=1S/C23H17N2.C21H19N2.C18H11N4.2C17H13N2.C16H11N2.6Ir/c1-15-6-5-7-16(2)22(15)17-10-11-21-20(14-17)18-8-3-4-9-19(18)23-24-12-13-25(21)23;1-2-6-15(7-3-1)16-10-11-20-19(14-16)17-8-4-5-9-18(17)21-22-12-13-23(20)21;1-11-6-7-15-14(10-11)12-4-2-3-5-13(12)17-21-16-18(22(15)17)20-9-8-19-16;1-11-9-15-13-5-3-4-6-14(13)17-18-7-8-19(17)16(15)10-12(11)2;1-11-9-12(2)16-15(10-11)13-5-3-4-6-14(13)17-18-7-8-19(16)17;1-11-6-7-15-14(10-11)12-4-2-3-5-13(12)16-17-8-9-18(15)16;;;;;;/h3-8,10-14H,1-2H3;4-5,8,10-15H,1-3,6-7H2;2-4,6-10H,1H3;2*3-5,7-10H,1-2H3;2-4,6-10H,1H3;;;;;;/q6*-1;;;;;; |
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| InChIKey | WJMXPNAPXLRSJI-UHFFFAOYSA-N |
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| XLogP | 26.76 |
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| TPSA | 129.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 132 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2779.30 |
| LogP ≤ 5 | 26.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', '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 157359145?
The IUPAC name of CID 157359145 (CID 157359145) is not available.
What is the SMILES notation for CID 157359145?
The canonical SMILES for CID 157359145 is Cc1cc(C)c2c(c1)c1ccc[c-]c1c1nccn12.Cc1cc2c3ccc[c-]c3c3nccn3c2cc1C.Cc1ccc2c(c1)c1ccc[c-]c1c1nc3nccnc3n21.Cc1ccc2c(c1)c1ccc[c-]c1c1nccn21.Cc1cccc(C)c1-c1ccc2c(c1)c1ccc[c-]c1c1nccn21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nccn1c1ccc(C3CCCCC3)cc21.
What is the InChIKey of CID 157359145?
The InChIKey is WJMXPNAPXLRSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N2.C21H19N2.C18H11N4.2C17H13N2.C16H11N2.6Ir/c1-15-6-5-7-16(2)22(15)17-10-11-21-20(14-17)18-8-3-4-9-19(18)23-24-12-13-25(21)23;1-2-6-15(7-3-1)16-10-11-20-19(14-16)17-8-4-5-9-18(17)21-22-12-13-23(20)21;1-11-6-7-15-14(10-11)12-4-2-3-5-13(12)17-21-16-18(22(15)17)20-9-8-19-16;1-11-9-15-13-5-3-4-6-14(13)17-18-7-8-19(17)16(15)10-12(11)2;1-11-9-12(2)16-15(10-11)13-5-3-4-6-14(13)17-18-7-8-19(16)17;1-11-6-7-15-14(10-11)12-4-2-3-5-13(12)16-17-8-9-18(15)16;;;;;;/h3-8,10-14H,1-2H3;4-5,8,10-15H,1-3,6-7H2;2-4,6-10H,1H3;2*3-5,7-10H,1-2H3;2-4,6-10H,1H3;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 157359145?
CID 157359145 has a molecular weight of 2779.30 g/mol, XLogP of 26.76, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157359145 is sourced from PubChem (CID 157359145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).