About CID 160572441
CID 160572441 (PubChem CID 160572441) has the molecular formula C122H85F6Ir3N25PtS-6
and a molecular weight of 2818.98 g/mol.
Molecular Properties
| Compound Name | CID 160572441 |
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| PubChem CID | 160572441 |
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| Molecular Formula | C122H85F6Ir3N25PtS-6 |
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| Molecular Weight | 2818.98 g/mol |
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| Exact Mass | 2819.56 |
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| IUPAC Name | — |
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| SMILES | CC(C)c1nnc(C(C)C)n1-c1cnc2c3[c-]cccc3c3ccccc3n12.Cc1cc(C)n(-c2cnc3c4[c-]cccc4c4ccccc4n23)n1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cc(F)nc1F.FC(F)(F)c1cc[c-]c(-n2cccn2)c1.Fc1c[c-]c2c(n1)c1cccc3c4ccccc4c4cnc2n4c31.[Ir].[Ir].[Ir].[Pt+2].[c-]1cccc2c1c1nc3ncsc3n1c1ccccc21.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cncn1 |
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| InChI | InChI=1S/C23H22N5.C20H9FN3.C20H15N4.C16H12F2N3.C16H8N3S.C10H6F3N2.C9H7N2.C8H6N3.3Ir.Pt/c1-14(2)21-25-26-22(15(3)4)28(21)20-13-24-23-18-11-6-5-9-16(18)17-10-7-8-12-19(17)27(20)23;21-17-9-8-15-18(23-17)14-7-3-6-13-11-4-1-2-5-12(11)16-10-22-20(15)24(16)19(13)14;1-13-11-14(2)24(22-13)19-12-21-20-17-9-4-3-7-15(17)16-8-5-6-10-18(16)23(19)20;1-10-4-3-5-11(2)14(10)21-9-8-19-16(21)12-6-7-13(17)20-15(12)18;1-2-7-12-10(5-1)11-6-3-4-8-13(11)19-15(12)18-14-16(19)20-9-17-14;11-10(12,13)8-3-1-4-9(7-8)15-6-2-5-14-15;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-4-8(5-3-1)11-7-9-6-10-11;;;;/h5-10,12-15H,1-4H3;1-7,9-10H;3-8,10-12H,1-2H3;3-5,7-9H,1-2H3;1-6,8-9H;1-3,5-7H;1-5,7-8H;1-4,6-7H;;;;/q8*-1;;;;+2 |
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| InChIKey | VFSGBGKVRVVHRZ-UHFFFAOYSA-N |
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| XLogP | 27.33 |
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| TPSA | 240.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 26 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 158 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2818.98 |
| LogP ≤ 5 | 27.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 160572441?
The IUPAC name of CID 160572441 (CID 160572441) is not available.
What is the SMILES notation for CID 160572441?
The canonical SMILES for CID 160572441 is CC(C)c1nnc(C(C)C)n1-c1cnc2c3[c-]cccc3c3ccccc3n12.Cc1cc(C)n(-c2cnc3c4[c-]cccc4c4ccccc4n23)n1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cc(F)nc1F.FC(F)(F)c1cc[c-]c(-n2cccn2)c1.Fc1c[c-]c2c(n1)c1cccc3c4ccccc4c4cnc2n4c31.[Ir].[Ir].[Ir].[Pt+2].[c-]1cccc2c1c1nc3ncsc3n1c1ccccc21.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cncn1.
What is the InChIKey of CID 160572441?
The InChIKey is VFSGBGKVRVVHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N5.C20H9FN3.C20H15N4.C16H12F2N3.C16H8N3S.C10H6F3N2.C9H7N2.C8H6N3.3Ir.Pt/c1-14(2)21-25-26-22(15(3)4)28(21)20-13-24-23-18-11-6-5-9-16(18)17-10-7-8-12-19(17)27(20)23;21-17-9-8-15-18(23-17)14-7-3-6-13-11-4-1-2-5-12(11)16-10-22-20(15)24(16)19(13)14;1-13-11-14(2)24(22-13)19-12-21-20-17-9-4-3-7-15(17)16-8-5-6-10-18(16)23(19)20;1-10-4-3-5-11(2)14(10)21-9-8-19-16(21)12-6-7-13(17)20-15(12)18;1-2-7-12-10(5-1)11-6-3-4-8-13(11)19-15(12)18-14-16(19)20-9-17-14;11-10(12,13)8-3-1-4-9(7-8)15-6-2-5-14-15;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-4-8(5-3-1)11-7-9-6-10-11;;;;/h5-10,12-15H,1-4H3;1-7,9-10H;3-8,10-12H,1-2H3;3-5,7-9H,1-2H3;1-6,8-9H;1-3,5-7H;1-5,7-8H;1-4,6-7H;;;;/q8*-1;;;;+2.
What are the key properties of CID 160572441?
CID 160572441 has a molecular weight of 2818.98 g/mol, XLogP of 27.33, 9 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160572441 is sourced from PubChem (CID 160572441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).