About CID 157065023
CID 157065023 (PubChem CID 157065023) has the molecular formula C146H116B4Ir4N20
and a molecular weight of 2962.79 g/mol.
Molecular Properties
| Compound Name | CID 157065023 |
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| PubChem CID | 157065023 |
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| Molecular Formula | C146H116B4Ir4N20 |
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| Molecular Weight | 2962.79 g/mol |
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| Exact Mass | 2964.86 |
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| IUPAC Name | — |
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| SMILES | CC(C)c1cnc2c(c1)N1B(c3ccc[c-]c3-2)N(c2ccccc2)c2ccccc21.CC(C)c1cnc2c(c1)N1B(c3ccc[c-]c3-2)N(c2ccccc2)c2ccccc21.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cccc2c1-c1ncccc1N1B2N(c2ccccc2)c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2N(c2ccccc2)c2ccccc21 |
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| InChI | InChI=1S/2C26H21BN3.2C23H15BN3.2C14H12N2.2C10H10N2.4Ir/c2*1-18(2)19-16-25-26(28-17-19)21-12-6-7-13-22(21)27-29(20-10-4-3-5-11-20)23-14-8-9-15-24(23)30(25)27;2*1-2-9-17(10-3-1)26-20-13-6-7-14-21(20)27-22-15-8-16-25-23(22)18-11-4-5-12-19(18)24(26)27;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;2*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h2*3-11,13-18H,1-2H3;2*1-10,12-16H;2*2-7,9-11H,1H3;2*2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3 |
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| InChIKey | XMLZJJPAMDJAQI-UHFFFAOYSA-N |
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| XLogP | 30.47 |
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| TPSA | 103.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 174 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2962.79 |
| LogP ≤ 5 | 30.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157065023?
The IUPAC name of CID 157065023 (CID 157065023) is not available.
What is the SMILES notation for CID 157065023?
The canonical SMILES for CID 157065023 is CC(C)c1cnc2c(c1)N1B(c3ccc[c-]c3-2)N(c2ccccc2)c2ccccc21.CC(C)c1cnc2c(c1)N1B(c3ccc[c-]c3-2)N(c2ccccc2)c2ccccc21.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cccc2c1-c1ncccc1N1B2N(c2ccccc2)c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2N(c2ccccc2)c2ccccc21.
What is the InChIKey of CID 157065023?
The InChIKey is XMLZJJPAMDJAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H21BN3.2C23H15BN3.2C14H12N2.2C10H10N2.4Ir/c2*1-18(2)19-16-25-26(28-17-19)21-12-6-7-13-22(21)27-29(20-10-4-3-5-11-20)23-14-8-9-15-24(23)30(25)27;2*1-2-9-17(10-3-1)26-20-13-6-7-14-21(20)27-22-15-8-16-25-23(22)18-11-4-5-12-19(18)24(26)27;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;2*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h2*3-11,13-18H,1-2H3;2*1-10,12-16H;2*2-7,9-11H,1H3;2*2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3.
What are the key properties of CID 157065023?
CID 157065023 has a molecular weight of 2962.79 g/mol, XLogP of 30.47, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157065023 is sourced from PubChem (CID 157065023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).