About CID 157473854
CID 157473854 (PubChem CID 157473854) has the molecular formula C142H103N12O4Pt5S-
and a molecular weight of 3048.92 g/mol.
Molecular Properties
| Compound Name | CID 157473854 |
|---|
| PubChem CID | 157473854 |
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| Molecular Formula | C142H103N12O4Pt5S- |
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| Molecular Weight | 3048.92 g/mol |
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| Exact Mass | 3046.62 |
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| IUPAC Name | — |
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| SMILES | CCCCCCCCCc1ccc(N(c2[c-]c(-c3ccccn3)ccc2)c2[c-]c(-c3ccccn3)ccc2)cc1.O=C(c1[c-]c(-c2ccccn2)ccc1)c1[c-]c(-c2ccccn2)ccc1.Oc1ccsc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1N(c1[c-]c(-c2ccccn2)cc(-c2ccccc2)c1)c1ccccc1.[c-]1c2cccc1-c1[c-]c(ccc1)Oc1cccc(n1)-c1cccc(n1)O2 |
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| InChI | InChI=1S/C40H27N3.C37H37N3.C23H14N2O.C22H12N2O2.C20H13N2OS.5Pt/c1-4-14-30(15-5-1)32-24-34(39-20-10-12-22-41-39)28-37(26-32)43(36-18-8-3-9-19-36)38-27-33(31-16-6-2-7-17-31)25-35(29-38)40-21-11-13-23-42-40;1-2-3-4-5-6-7-8-15-30-22-24-33(25-23-30)40(34-18-13-16-31(28-34)36-20-9-11-26-38-36)35-19-14-17-32(29-35)37-21-10-12-27-39-37;26-23(19-9-5-7-17(15-19)21-11-1-3-13-24-21)20-10-6-8-18(16-20)22-12-2-4-14-25-22;1-5-15-13-17(7-1)25-21-11-3-9-19(23-21)20-10-4-12-22(24-20)26-18-8-2-6-16(15)14-18;23-19-12-13-24-20(19)18-11-5-10-17(22-18)16-9-4-8-15(21-16)14-6-2-1-3-7-14;;;;;/h1-27H;9-14,16-27H,2-8,15H2,1H3;1-14H;1-12H;1-6,8-13,23H;;;;;/q4*-2;-1;;4*+2 |
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| InChIKey | YXKLNDNIYPTLHO-UHFFFAOYSA-N |
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| XLogP | 35.37 |
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| TPSA | 191.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 164 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3048.92 |
| LogP ≤ 5 | 35.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157473854?
The IUPAC name of CID 157473854 (CID 157473854) is not available.
What is the SMILES notation for CID 157473854?
The canonical SMILES for CID 157473854 is CCCCCCCCCc1ccc(N(c2[c-]c(-c3ccccn3)ccc2)c2[c-]c(-c3ccccn3)ccc2)cc1.O=C(c1[c-]c(-c2ccccn2)ccc1)c1[c-]c(-c2ccccn2)ccc1.Oc1ccsc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1N(c1[c-]c(-c2ccccn2)cc(-c2ccccc2)c1)c1ccccc1.[c-]1c2cccc1-c1[c-]c(ccc1)Oc1cccc(n1)-c1cccc(n1)O2.
What is the InChIKey of CID 157473854?
The InChIKey is YXKLNDNIYPTLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3.C37H37N3.C23H14N2O.C22H12N2O2.C20H13N2OS.5Pt/c1-4-14-30(15-5-1)32-24-34(39-20-10-12-22-41-39)28-37(26-32)43(36-18-8-3-9-19-36)38-27-33(31-16-6-2-7-17-31)25-35(29-38)40-21-11-13-23-42-40;1-2-3-4-5-6-7-8-15-30-22-24-33(25-23-30)40(34-18-13-16-31(28-34)36-20-9-11-26-38-36)35-19-14-17-32(29-35)37-21-10-12-27-39-37;26-23(19-9-5-7-17(15-19)21-11-1-3-13-24-21)20-10-6-8-18(16-20)22-12-2-4-14-25-22;1-5-15-13-17(7-1)25-21-11-3-9-19(23-21)20-10-4-12-22(24-20)26-18-8-2-6-16(15)14-18;23-19-12-13-24-20(19)18-11-5-10-17(22-18)16-9-4-8-15(21-16)14-6-2-1-3-7-14;;;;;/h1-27H;9-14,16-27H,2-8,15H2,1H3;1-14H;1-12H;1-6,8-13,23H;;;;;/q4*-2;-1;;4*+2.
What are the key properties of CID 157473854?
CID 157473854 has a molecular weight of 3048.92 g/mol, XLogP of 35.37, 27 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157473854 is sourced from PubChem (CID 157473854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).