About CID 158042935
CID 158042935 (PubChem CID 158042935) has the molecular formula C130H88N20O2Pt5S2
and a molecular weight of 3001.80 g/mol.
Molecular Properties
| Compound Name | CID 158042935 |
|---|
| PubChem CID | 158042935 |
|---|
| Molecular Formula | C130H88N20O2Pt5S2 |
|---|
| Molecular Weight | 3001.80 g/mol |
|---|
| Exact Mass | 2999.51 |
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| IUPAC Name | — |
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| SMILES | C(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[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.C22H12N2O2.2C9H8N3.5Pt/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*2-6H,1H3;;;;;/q4*-2;2*-1;5*+2 |
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| InChIKey | PXQNIBZPIBDPSZ-UHFFFAOYSA-N |
|---|
| XLogP | 32.45 |
|---|
| 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 | 3001.80 |
| LogP ≤ 5 | 32.45 |
| 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 158042935?
The IUPAC name of CID 158042935 (CID 158042935) is not available.
What is the SMILES notation for CID 158042935?
The canonical SMILES for CID 158042935 is C(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[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 158042935?
The InChIKey is PXQNIBZPIBDPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N6.C28H19N3.C24H15N3S2.C22H12N2O2.2C9H8N3.5Pt/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*2-6H,1H3;;;;;/q4*-2;2*-1;5*+2.
What are the key properties of CID 158042935?
CID 158042935 has a molecular weight of 3001.80 g/mol, XLogP of 32.45, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158042935 is sourced from PubChem (CID 158042935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).