About CID 158721754
CID 158721754 (PubChem CID 158721754) has the molecular formula C211H171Ir5N20
and a molecular weight of 3947.91 g/mol.
Molecular Properties
| Compound Name | CID 158721754 |
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| PubChem CID | 158721754 |
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| Molecular Formula | C211H171Ir5N20 |
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| Molecular Weight | 3947.91 g/mol |
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| Exact Mass | 3949.21 |
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| IUPAC Name | — |
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| SMILES | CCc1cccc(CC)c1-c1cnc2c3[c-]ccc4ccc5c6ccccc6cc(c5c43)n12.CCc1cccc(CC)c1-c1cnc2c3[c-]ccc4ccc5cc6ccccc6c(c5c43)n12.CCc1cccc(CC)c1-c1cnc2c3[c-]cccc3c3c4ccccc4c4ccccc4c3n12.CCc1cccc(CC)c1-c1cnc2c3[c-]cccc3c3cc4cc5ccccc5cc4cc3n12.CCc1cccc(CC)c1-c1cnc2c3[c-]cccc3c3ccc4cc5ccccc5cc4c3n12.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.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3] |
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| InChI | InChI=1S/3C33H25N2.2C31H23N2.5C10H10N2.5Ir/c1-3-21-12-11-13-22(4-2)30(21)29-20-34-33-28-19-10-8-17-26(28)31-25-16-7-5-14-23(25)24-15-6-9-18-27(24)32(31)35(29)33;1-3-21-12-9-13-22(4-2)32(21)31-20-34-33-28-15-8-7-14-27(28)29-18-25-16-23-10-5-6-11-24(23)17-26(25)19-30(29)35(31)33;1-3-21-12-9-13-22(4-2)31(21)30-20-34-33-28-15-8-7-14-26(28)27-17-16-25-18-23-10-5-6-11-24(23)19-29(25)32(27)35(30)33;1-3-19-10-7-11-20(4-2)27(19)26-18-32-31-25-14-8-12-21-15-16-23-17-22-9-5-6-13-24(22)30(33(26)31)29(23)28(21)25;1-3-19-10-7-11-20(4-2)28(19)27-18-32-31-25-14-8-12-21-15-16-24-23-13-6-5-9-22(23)17-26(33(27)31)30(24)29(21)25;5*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;/h5-18,20H,3-4H2,1-2H3;2*5-14,16-20H,3-4H2,1-2H3;2*5-13,15-18H,3-4H2,1-2H3;5*2-5,7-9H,1H3;;;;;/q5*-1;5*-2;5*+3 |
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| InChIKey | LZUDBRJEOMLHEM-UHFFFAOYSA-N |
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| XLogP | 50.70 |
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| TPSA | 118.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 236 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 3947.91 |
| LogP ≤ 5 | 50.70 |
| 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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158721754?
The IUPAC name of CID 158721754 (CID 158721754) is not available.
What is the SMILES notation for CID 158721754?
The canonical SMILES for CID 158721754 is CCc1cccc(CC)c1-c1cnc2c3[c-]ccc4ccc5c6ccccc6cc(c5c43)n12.CCc1cccc(CC)c1-c1cnc2c3[c-]ccc4ccc5cc6ccccc6c(c5c43)n12.CCc1cccc(CC)c1-c1cnc2c3[c-]cccc3c3c4ccccc4c4ccccc4c3n12.CCc1cccc(CC)c1-c1cnc2c3[c-]cccc3c3cc4cc5ccccc5cc4cc3n12.CCc1cccc(CC)c1-c1cnc2c3[c-]cccc3c3ccc4cc5ccccc5cc4c3n12.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.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 158721754?
The InChIKey is LZUDBRJEOMLHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C33H25N2.2C31H23N2.5C10H10N2.5Ir/c1-3-21-12-11-13-22(4-2)30(21)29-20-34-33-28-19-10-8-17-26(28)31-25-16-7-5-14-23(25)24-15-6-9-18-27(24)32(31)35(29)33;1-3-21-12-9-13-22(4-2)32(21)31-20-34-33-28-15-8-7-14-27(28)29-18-25-16-23-10-5-6-11-24(23)17-26(25)19-30(29)35(31)33;1-3-21-12-9-13-22(4-2)31(21)30-20-34-33-28-15-8-7-14-26(28)27-17-16-25-18-23-10-5-6-11-24(23)19-29(25)32(27)35(30)33;1-3-19-10-7-11-20(4-2)27(19)26-18-32-31-25-14-8-12-21-15-16-23-17-22-9-5-6-13-24(22)30(33(26)31)29(23)28(21)25;1-3-19-10-7-11-20(4-2)28(19)27-18-32-31-25-14-8-12-21-15-16-24-23-13-6-5-9-22(23)17-26(33(27)31)30(24)29(21)25;5*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;/h5-18,20H,3-4H2,1-2H3;2*5-14,16-20H,3-4H2,1-2H3;2*5-13,15-18H,3-4H2,1-2H3;5*2-5,7-9H,1H3;;;;;/q5*-1;5*-2;5*+3.
What are the key properties of CID 158721754?
CID 158721754 has a molecular weight of 3947.91 g/mol, XLogP of 50.70, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158721754 is sourced from PubChem (CID 158721754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).