About CID 158614016
CID 158614016 (PubChem CID 158614016) has the molecular formula C130H89N20O2Pt5S2-
and a molecular weight of 3002.80 g/mol.
Molecular Properties
| Compound Name | CID 158614016 |
|---|
| PubChem CID | 158614016 |
|---|
| Molecular Formula | C130H89N20O2Pt5S2- |
|---|
| Molecular Weight | 3002.80 g/mol |
|---|
| 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.CC1=NN=C(c2ccccn2)C1.Cc1cc(-c2ccccn2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2nccs2)cccc1N(c1[c-]c(-c2nccs2)ccc1)c1ccccc1.[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1 |
|---|
| InChI | InChI=1S/C38H26N6.C28H19N3.C24H15N3S2.C22H12N2O2.C9H9N3.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;1-2-8-20(9-3-1)27(21-10-4-6-18(16-21)23-25-12-14-28-23)22-11-5-7-19(17-22)24-26-13-15-29-24;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;2*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;2-5H,6H2,1H3;2-6H,1H3;;;;;/q4*-2;;-1;;4*+2 |
|---|
| InChIKey | KYJRYKRKMWLHAQ-UHFFFAOYSA-N |
|---|
| XLogP | 32.70 |
|---|
| TPSA | 240.23 Ų |
|---|
| H-Bond Donors | |
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| H-Bond Acceptors | 21 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 159 |
|---|
| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3002.80 |
| LogP ≤ 5 | 32.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
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 158614016?
The IUPAC name of CID 158614016 (CID 158614016) is not available.
What is the SMILES notation for CID 158614016?
The canonical SMILES for CID 158614016 is C(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.CC1=NN=C(c2ccccn2)C1.Cc1cc(-c2ccccn2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2nccs2)cccc1N(c1[c-]c(-c2nccs2)ccc1)c1ccccc1.[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 158614016?
The InChIKey is KYJRYKRKMWLHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N6.C28H19N3.C24H15N3S2.C22H12N2O2.C9H9N3.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;1-2-8-20(9-3-1)27(21-10-4-6-18(16-21)23-25-12-14-28-23)22-11-5-7-19(17-22)24-26-13-15-29-24;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;2*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;2-5H,6H2,1H3;2-6H,1H3;;;;;/q4*-2;;-1;;4*+2.
What are the key properties of CID 158614016?
CID 158614016 has a molecular weight of 3002.80 g/mol, XLogP of 32.70, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158614016 is sourced from PubChem (CID 158614016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).