About CID 158832497
CID 158832497 (PubChem CID 158832497) has the molecular formula C220H212Ir6N26
and a molecular weight of 4373.60 g/mol.
Molecular Properties
| Compound Name | CID 158832497 |
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| PubChem CID | 158832497 |
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| Molecular Formula | C220H212Ir6N26 |
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| Molecular Weight | 4373.60 g/mol |
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| Exact Mass | 4375.52 |
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| IUPAC Name | — |
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| SMILES | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=NN(c2[c-]cccc2)[CH-]1.CN1C=NN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cccc2c1-n1c3ncccc3c3cccc(c31)-c1ccccc1-2.[c-]1cccc2c1-n1c3ncccc3c3cccc(c31)-c1ccccc1-2.[c-]1cccc2c1N(c1ccccn1)c1ccccc1-c1ccccc1-2.[c-]1cccc2c1N(c1ccccn1)c1ccccc1-c1ccccc1-2.[c-]1cccc2c3cccc4c3n(c12)-c1ncccc1-c1ccccc1-4.[c-]1cccc2c3cccc4c3n(c12)-c1ncccc1-c1ccccc1-4 |
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| InChI | InChI=1S/4C23H13N2.2C23H15N2.4C10H10N2.2C9H9N3.12C2H6.6Ir/c2*1-2-8-16-15(7-1)18-10-5-11-19-17-9-3-4-13-21(17)25(22(18)19)23-20(16)12-6-14-24-23;2*1-2-8-16-15(7-1)17-9-3-4-13-21(17)25-22-18(16)10-5-11-19(22)20-12-6-14-24-23(20)25;2*1-2-10-18-17(9-1)19-11-3-5-13-21(19)25(23-15-7-8-16-24-23)22-14-6-4-12-20(18)22;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;2*1-11-7-10-12(8-11)9-5-3-2-4-6-9;12*1-2;;;;;;/h4*1-12,14H;2*1-13,15-16H;4*2-5,7-9H,1H3;2*2-5,7-8H,1H3;12*1-2H3;;;;;;/q6*-1;6*-2;;;;;;;;;;;;;6*+3 |
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| InChIKey | SLQNMZWXXGZWIM-UHFFFAOYSA-N |
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| XLogP | 56.72 |
|---|
| TPSA | 167.14 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 26 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 252 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 4373.60 |
| LogP ≤ 5 | 56.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
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Frequently Asked Questions
What is the IUPAC name of CID 158832497?
The IUPAC name of CID 158832497 (CID 158832497) is not available.
What is the SMILES notation for CID 158832497?
The canonical SMILES for CID 158832497 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=NN(c2[c-]cccc2)[CH-]1.CN1C=NN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cccc2c1-n1c3ncccc3c3cccc(c31)-c1ccccc1-2.[c-]1cccc2c1-n1c3ncccc3c3cccc(c31)-c1ccccc1-2.[c-]1cccc2c1N(c1ccccn1)c1ccccc1-c1ccccc1-2.[c-]1cccc2c1N(c1ccccn1)c1ccccc1-c1ccccc1-2.[c-]1cccc2c3cccc4c3n(c12)-c1ncccc1-c1ccccc1-4.[c-]1cccc2c3cccc4c3n(c12)-c1ncccc1-c1ccccc1-4.
What is the InChIKey of CID 158832497?
The InChIKey is SLQNMZWXXGZWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C23H13N2.2C23H15N2.4C10H10N2.2C9H9N3.12C2H6.6Ir/c2*1-2-8-16-15(7-1)18-10-5-11-19-17-9-3-4-13-21(17)25(22(18)19)23-20(16)12-6-14-24-23;2*1-2-8-16-15(7-1)17-9-3-4-13-21(17)25-22-18(16)10-5-11-19(22)20-12-6-14-24-23(20)25;2*1-2-10-18-17(9-1)19-11-3-5-13-21(19)25(23-15-7-8-16-24-23)22-14-6-4-12-20(18)22;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;2*1-11-7-10-12(8-11)9-5-3-2-4-6-9;12*1-2;;;;;;/h4*1-12,14H;2*1-13,15-16H;4*2-5,7-9H,1H3;2*2-5,7-8H,1H3;12*1-2H3;;;;;;/q6*-1;6*-2;;;;;;;;;;;;;6*+3.
What are the key properties of CID 158832497?
CID 158832497 has a molecular weight of 4373.60 g/mol, XLogP of 56.72, 8 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158832497 is sourced from PubChem (CID 158832497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).