About CID 158815428
CID 158815428 (PubChem CID 158815428) has the molecular formula C130H89N20O2Pt5S2-
and a molecular weight of 3002.80 g/mol.
Molecular Properties
| Compound Name | CID 158815428 |
|---|
| PubChem CID | 158815428 |
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| Molecular Formula | C130H89N20O2Pt5S2- |
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| Molecular Weight | 3002.80 g/mol |
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| Exact Mass | 3000.52 |
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| IUPAC Name | — |
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| SMILES | C(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.Cc1c[n-]c(-c2ccccn2)c1.Cc1cc(-c2ccccn2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2nccs2)cccc1N(c1ccccc1)c1cccc(-c2nccs2)n1.[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1 |
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| InChI | InChI=1S/C38H26N6.C28H19N3.C23H15N4S2.C22H12N2O2.C10H9N2.C9H8N3.5Pt/c1-3-15-29(16-4-1)43-35-23-9-7-19-33(35)41-37(43)25-27-13-11-21-31(39-27)32-22-12-14-28(40-32)26-38-42-34-20-8-10-24-36(34)44(38)30-17-5-2-6-18-30;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-2-7-18(8-3-1)27(19-9-4-6-17(16-19)22-24-12-14-28-22)21-11-5-10-20(26-21)23-25-13-15-29-23;1-5-15-13-17(7-1)25-18-8-2-6-16(14-18)20-10-4-12-22(24-20)26-21-11-3-9-19(15)23-21;1-8-6-10(12-7-8)9-4-2-3-5-11-9;1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;;/h1-26H;1-12,14,16-21H;1-15H;1-12H;2-7H,1H3;2-6H,1H3;;;;;/q2*-2;-1;-2;2*-1;;4*+2 |
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| InChIKey | WSDNCDMZZUFDIG-UHFFFAOYSA-N |
|---|
| XLogP | 32.65 |
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| TPSA | 242.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 159 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3002.80 |
| LogP ≤ 5 | 32.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
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 158815428?
The IUPAC name of CID 158815428 (CID 158815428) is not available.
What is the SMILES notation for CID 158815428?
The canonical SMILES for CID 158815428 is C(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.Cc1c[n-]c(-c2ccccn2)c1.Cc1cc(-c2ccccn2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2nccs2)cccc1N(c1ccccc1)c1cccc(-c2nccs2)n1.[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.
What is the InChIKey of CID 158815428?
The InChIKey is WSDNCDMZZUFDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N6.C28H19N3.C23H15N4S2.C22H12N2O2.C10H9N2.C9H8N3.5Pt/c1-3-15-29(16-4-1)43-35-23-9-7-19-33(35)41-37(43)25-27-13-11-21-31(39-27)32-22-12-14-28(40-32)26-38-42-34-20-8-10-24-36(34)44(38)30-17-5-2-6-18-30;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-2-7-18(8-3-1)27(19-9-4-6-17(16-19)22-24-12-14-28-22)21-11-5-10-20(26-21)23-25-13-15-29-23;1-5-15-13-17(7-1)25-18-8-2-6-16(14-18)20-10-4-12-22(24-20)26-21-11-3-9-19(15)23-21;1-8-6-10(12-7-8)9-4-2-3-5-11-9;1-7-6-9(12-11-7)8-4-2-3-5-10-8;;;;;/h1-26H;1-12,14,16-21H;1-15H;1-12H;2-7H,1H3;2-6H,1H3;;;;;/q2*-2;-1;-2;2*-1;;4*+2.
What are the key properties of CID 158815428?
CID 158815428 has a molecular weight of 3002.80 g/mol, XLogP of 32.65, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158815428 is sourced from PubChem (CID 158815428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).