About CID 158704849
CID 158704849 (PubChem CID 158704849) has the molecular formula C140H112Ir4N22
and a molecular weight of 2871.46 g/mol.
Molecular Properties
| Compound Name | CID 158704849 |
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| PubChem CID | 158704849 |
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| Molecular Formula | C140H112Ir4N22 |
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| Molecular Weight | 2871.46 g/mol |
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| Exact Mass | 2872.80 |
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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.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3n(C)c12.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1n1c3ccccc3cc21.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1n1c3ccccc3nc21.Cc1cccc(C)c1-c1cn2c3cc4nccnc4cc3c3ccc[c-]c3c2n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3] |
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| InChI | InChI=1S/C26H20N3.C25H17N4.C25H18N3.C24H17N4.4C10H10N2.4Ir/c1-16-9-8-10-17(2)23(16)21-15-29-25(27-21)19-12-5-4-11-18(19)24-20-13-6-7-14-22(20)28(3)26(24)29;1-15-6-5-7-16(2)24(15)22-14-29-23-13-21-20(26-10-11-27-21)12-19(23)17-8-3-4-9-18(17)25(29)28-22;1-16-8-7-9-17(2)24(16)20-15-27-23-14-18-10-3-5-12-21(18)28(23)22-13-6-4-11-19(22)25(27)26-20;1-15-8-7-9-16(2)22(15)19-14-27-23(25-19)17-10-3-5-12-20(17)28-21-13-6-4-11-18(21)26-24(27)28;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h4-11,13-15H,1-3H3;3-8,10-14H,1-2H3;3-10,12-15H,1-2H3;3-9,11-14H,1-2H3;4*2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3 |
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| InChIKey | ZIZSCGHNAAVKPW-UHFFFAOYSA-N |
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| XLogP | 30.54 |
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| TPSA | 147.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 22 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 166 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2871.46 |
| LogP ≤ 5 | 30.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
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 158704849?
The IUPAC name of CID 158704849 (CID 158704849) is not available.
What is the SMILES notation for CID 158704849?
The canonical SMILES for CID 158704849 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.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3n(C)c12.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1n1c3ccccc3cc21.Cc1cccc(C)c1-c1cn2c(n1)c1[c-]cccc1n1c3ccccc3nc21.Cc1cccc(C)c1-c1cn2c3cc4nccnc4cc3c3ccc[c-]c3c2n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 158704849?
The InChIKey is ZIZSCGHNAAVKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N3.C25H17N4.C25H18N3.C24H17N4.4C10H10N2.4Ir/c1-16-9-8-10-17(2)23(16)21-15-29-25(27-21)19-12-5-4-11-18(19)24-20-13-6-7-14-22(20)28(3)26(24)29;1-15-6-5-7-16(2)24(15)22-14-29-23-13-21-20(26-10-11-27-21)12-19(23)17-8-3-4-9-18(17)25(29)28-22;1-16-8-7-9-17(2)24(16)20-15-27-23-14-18-10-3-5-12-21(18)28(23)22-13-6-4-11-19(22)25(27)26-20;1-15-8-7-9-16(2)22(15)19-14-27-23(25-19)17-10-3-5-12-20(17)28-21-13-6-4-11-18(21)26-24(27)28;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h4-11,13-15H,1-3H3;3-8,10-14H,1-2H3;3-10,12-15H,1-2H3;3-9,11-14H,1-2H3;4*2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3.
What are the key properties of CID 158704849?
CID 158704849 has a molecular weight of 2871.46 g/mol, XLogP of 30.54, 8 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158704849 is sourced from PubChem (CID 158704849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).