About CID 162070813
CID 162070813 (PubChem CID 162070813) has the molecular formula C166H124Ir6N32+6
and a molecular weight of 3720.34 g/mol.
Molecular Properties
| Compound Name | CID 162070813 |
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| PubChem CID | 162070813 |
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| Molecular Formula | C166H124Ir6N32+6 |
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| Molecular Weight | 3720.34 g/mol |
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| Exact Mass | 3722.84 |
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| IUPAC Name | — |
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| SMILES | 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=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[C-]1=c2ccccc2=[N+]2c3cccnc3-c3cccnc3C12.[C-]1=c2ccccc2=[N+]2c3ccncc3-c3cccnc3C12.[C-]1=c2ccccc2=[N+]2c3cnccc3-c3cccnc3C12.[C-]1=c2ccccc2=[N+]2c3cncnc3-c3cccnc3C12.[C-]1=c2ccccc2=[N+]2c3ncccc3-c3cccnc3C12.[C-]1=c2ccccc2=[N+]2c3nccnc3-c3cccnc3C12.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3] |
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| InChI | InChI=1S/4C18H11N3.2C17H10N4.6C10H10N2.6Ir/c1-2-8-15-12(5-1)11-16-17-13(6-3-9-19-17)14-7-4-10-20-18(14)21(15)16;1-2-7-14-12(5-1)11-16-18-13(6-3-9-20-18)17-15(21(14)16)8-4-10-19-17;1-2-6-15-12(4-1)10-16-18-14(5-3-8-20-18)13-7-9-19-11-17(13)21(15)16;1-2-6-15-12(4-1)10-17-18-13(5-3-8-20-18)14-11-19-9-7-16(14)21(15)17;1-2-6-13-11(4-1)8-14-16-12(5-3-7-19-16)17-15(21(13)14)9-18-10-20-17;1-2-6-13-11(4-1)10-14-15-12(5-3-7-18-15)16-17(21(13)14)20-9-8-19-16;6*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;;/h2*1-10,16H;1-9,11,16H;1-9,11,17H;1-7,9-10,14H;1-9,14H;6*2-5,7-9H,1H3;;;;;;/q;;;;;;6*-2;6*+3 |
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| InChIKey | SVTKBIYRGSMQSY-UHFFFAOYSA-N |
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| XLogP | 19.90 |
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| TPSA | 237.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 26 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 204 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 3720.34 |
| LogP ≤ 5 | 19.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', '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 162070813?
The IUPAC name of CID 162070813 (CID 162070813) is not available.
What is the SMILES notation for CID 162070813?
The canonical SMILES for CID 162070813 is 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=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[C-]1=c2ccccc2=[N+]2c3cccnc3-c3cccnc3C12.[C-]1=c2ccccc2=[N+]2c3ccncc3-c3cccnc3C12.[C-]1=c2ccccc2=[N+]2c3cnccc3-c3cccnc3C12.[C-]1=c2ccccc2=[N+]2c3cncnc3-c3cccnc3C12.[C-]1=c2ccccc2=[N+]2c3ncccc3-c3cccnc3C12.[C-]1=c2ccccc2=[N+]2c3nccnc3-c3cccnc3C12.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 162070813?
The InChIKey is SVTKBIYRGSMQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H11N3.2C17H10N4.6C10H10N2.6Ir/c1-2-8-15-12(5-1)11-16-17-13(6-3-9-19-17)14-7-4-10-20-18(14)21(15)16;1-2-7-14-12(5-1)11-16-18-13(6-3-9-20-18)17-15(21(14)16)8-4-10-19-17;1-2-6-15-12(4-1)10-16-18-14(5-3-8-20-18)13-7-9-19-11-17(13)21(15)16;1-2-6-15-12(4-1)10-17-18-13(5-3-8-20-18)14-11-19-9-7-16(14)21(15)17;1-2-6-13-11(4-1)8-14-16-12(5-3-7-19-16)17-15(21(13)14)9-18-10-20-17;1-2-6-13-11(4-1)10-14-15-12(5-3-7-18-15)16-17(21(13)14)20-9-8-19-16;6*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;;/h2*1-10,16H;1-9,11,16H;1-9,11,17H;1-7,9-10,14H;1-9,14H;6*2-5,7-9H,1H3;;;;;;/q;;;;;;6*-2;6*+3.
What are the key properties of CID 162070813?
CID 162070813 has a molecular weight of 3720.34 g/mol, XLogP of 19.90, 6 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162070813 is sourced from PubChem (CID 162070813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).