About CID 161176103
CID 161176103 (PubChem CID 161176103) has the molecular formula C141H109Ir4N27-16
and a molecular weight of 2950.48 g/mol.
Molecular Properties
| Compound Name | CID 161176103 |
|---|
| PubChem CID | 161176103 |
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| Molecular Formula | C141H109Ir4N27-16 |
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| Molecular Weight | 2950.48 g/mol |
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| Exact Mass | 2951.80 |
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| IUPAC Name | — |
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| SMILES | CN1[CH-]N(c2[c-]cccc2)c2nccnc21.CN1[CH-]N(c2[c-]cccc2)c2ncncc21.Cc1ccccc1-c1ncc2c(n1)N(C)[CH-]N2c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1C=C(c2ccccc2)N(c2ccccc2)[CH-]1.[c-]1ccccc1N1[CH-]N(c2ccccc2)C(c2ccccc2)=N1.[c-]1ccccc1N1[CH-]N(c2ccccc2)C(c2ccccc2)=N1.[c-]1ccccc1N1[CH-]N(c2ccccc2)C(c2ccccc2)=N1.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nccnc21 |
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| InChI | InChI=1S/C21H16N2.3C20H15N3.C19H16N4.C17H12N4.2C12H10N4.4Ir/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)17-23(21)20-14-8-3-9-15-20;3*1-4-10-17(11-5-1)20-21-23(19-14-8-3-9-15-19)16-22(20)18-12-6-2-7-13-18;1-14-8-6-7-11-16(14)18-20-12-17-19(21-18)22(2)13-23(17)15-9-4-3-5-10-15;1-3-7-14(8-4-1)20-13-21(15-9-5-2-6-10-15)17-16(20)18-11-12-19-17;1-15-9-16(10-5-3-2-4-6-10)12-11(15)7-13-8-14-12;1-15-9-16(10-5-3-2-4-6-10)12-11(15)13-7-8-14-12;;;;/h1-12,14-17H;3*1-14,16H;3-9,11-13H,1-2H3;1-9,11-13H;2*2-5,7-9H,1H3;;;;/q8*-2;;;; |
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| InChIKey | RTBZKDXMGSVROG-UHFFFAOYSA-N |
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| XLogP | 29.42 |
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| TPSA | 192.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 27 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 172 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2950.48 |
| LogP ≤ 5 | 29.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 161176103?
The IUPAC name of CID 161176103 (CID 161176103) is not available.
What is the SMILES notation for CID 161176103?
The canonical SMILES for CID 161176103 is CN1[CH-]N(c2[c-]cccc2)c2nccnc21.CN1[CH-]N(c2[c-]cccc2)c2ncncc21.Cc1ccccc1-c1ncc2c(n1)N(C)[CH-]N2c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1C=C(c2ccccc2)N(c2ccccc2)[CH-]1.[c-]1ccccc1N1[CH-]N(c2ccccc2)C(c2ccccc2)=N1.[c-]1ccccc1N1[CH-]N(c2ccccc2)C(c2ccccc2)=N1.[c-]1ccccc1N1[CH-]N(c2ccccc2)C(c2ccccc2)=N1.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nccnc21.
What is the InChIKey of CID 161176103?
The InChIKey is RTBZKDXMGSVROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2.3C20H15N3.C19H16N4.C17H12N4.2C12H10N4.4Ir/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)17-23(21)20-14-8-3-9-15-20;3*1-4-10-17(11-5-1)20-21-23(19-14-8-3-9-15-19)16-22(20)18-12-6-2-7-13-18;1-14-8-6-7-11-16(14)18-20-12-17-19(21-18)22(2)13-23(17)15-9-4-3-5-10-15;1-3-7-14(8-4-1)20-13-21(15-9-5-2-6-10-15)17-16(20)18-11-12-19-17;1-15-9-16(10-5-3-2-4-6-10)12-11(15)7-13-8-14-12;1-15-9-16(10-5-3-2-4-6-10)12-11(15)13-7-8-14-12;;;;/h1-12,14-17H;3*1-14,16H;3-9,11-13H,1-2H3;1-9,11-13H;2*2-5,7-9H,1H3;;;;/q8*-2;;;;.
What are the key properties of CID 161176103?
CID 161176103 has a molecular weight of 2950.48 g/mol, XLogP of 29.42, 18 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161176103 is sourced from PubChem (CID 161176103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).