About CID 163434826
CID 163434826 (PubChem CID 163434826) has the molecular formula C160H152Ir4N8O4-8
and a molecular weight of 3055.11 g/mol.
Molecular Properties
| Compound Name | CID 163434826 |
|---|
| PubChem CID | 163434826 |
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| Molecular Formula | C160H152Ir4N8O4-8 |
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| Molecular Weight | 3055.11 g/mol |
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| Exact Mass | 3056.27 |
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| IUPAC Name | — |
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| SMILES | Cc1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c4c2oc2cccc(c24)C(C)(C)C3(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c4c2oc2cccc(c24)C(C)(C)C3(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c4c2oc2cccc(c24)C(C)(C)C3(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c4c2oc2cccc(c24)C(C)(C)C3(C)C)cc1C([2H])([2H])[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1 |
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| InChI | InChI=1S/4C25H24NO.C18H22N.C17H12N.C13H12N.C12H10N.4Ir/c4*1-14-12-19(26-13-15(14)2)16-10-11-18-22-21-17(24(3,4)25(18,5)6)8-7-9-20(21)27-23(16)22;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;;;;/h4*7-9,11-13H,1-6H3;6-8,10,12H,11H2,1-5H3;1-9,11-13H;3-6,8-9H,1-2H3;2-5,7-9H,1H3;;;;/q8*-1;;;;/i4*1D3,2D3;1D3,11D2;;1D3,2D3;;;;; |
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| InChIKey | CVNAOSJRPZKOQB-KHLHZBCDSA-N |
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| XLogP | 41.52 |
|---|
| TPSA | 155.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 176 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3055.11 |
| LogP ≤ 5 | 41.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of CID 163434826?
The IUPAC name of CID 163434826 (CID 163434826) is not available.
What is the SMILES notation for CID 163434826?
The canonical SMILES for CID 163434826 is Cc1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c4c2oc2cccc(c24)C(C)(C)C3(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c4c2oc2cccc(c24)C(C)(C)C3(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c4c2oc2cccc(c24)C(C)(C)C3(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c4c2oc2cccc(c24)C(C)(C)C3(C)C)cc1C([2H])([2H])[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of CID 163434826?
The InChIKey is CVNAOSJRPZKOQB-KHLHZBCDSA-N. The full InChI is InChI=1S/4C25H24NO.C18H22N.C17H12N.C13H12N.C12H10N.4Ir/c4*1-14-12-19(26-13-15(14)2)16-10-11-18-22-21-17(24(3,4)25(18,5)6)8-7-9-20(21)27-23(16)22;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;;;;/h4*7-9,11-13H,1-6H3;6-8,10,12H,11H2,1-5H3;1-9,11-13H;3-6,8-9H,1-2H3;2-5,7-9H,1H3;;;;/q8*-1;;;;/i4*1D3,2D3;1D3,11D2;;1D3,2D3;;;;;.
What are the key properties of CID 163434826?
CID 163434826 has a molecular weight of 3055.11 g/mol, XLogP of 41.52, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163434826 is sourced from PubChem (CID 163434826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).