About CID 158632514
CID 158632514 (PubChem CID 158632514) has the molecular formula C128H89N22O2Pt5S2-
and a molecular weight of 3006.80 g/mol.
Molecular Properties
| Compound Name | CID 158632514 |
|---|
| PubChem CID | 158632514 |
|---|
| Molecular Formula | C128H89N22O2Pt5S2- |
|---|
| Molecular Weight | 3006.80 g/mol |
|---|
| Exact Mass | 3004.52 |
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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].[Pt].[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.c1ccc(N(c2cccc(-c3nccs3)n2)c2cccc(-c3nccs3)n2)cc1 |
|---|
| InChI | InChI=1S/C38H26N6.C28H19N3.C22H15N5S2.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;1-2-6-16(7-3-1)27(19-10-4-8-17(25-19)21-23-12-14-28-21)20-11-5-9-18(26-20)22-24-13-15-29-22;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;;;;;/q2*-2;;-2;;-1;;;3*+2 |
|---|
| InChIKey | IKXBKFCQWISZPH-UHFFFAOYSA-N |
|---|
| XLogP | 31.88 |
|---|
| TPSA | 266.01 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 23 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 159 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3006.80 |
| LogP ≤ 5 | 31.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 23 |
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 158632514?
The IUPAC name of CID 158632514 (CID 158632514) is not available.
What is the SMILES notation for CID 158632514?
The canonical SMILES for CID 158632514 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].[Pt].[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.c1ccc(N(c2cccc(-c3nccs3)n2)c2cccc(-c3nccs3)n2)cc1.
What is the InChIKey of CID 158632514?
The InChIKey is IKXBKFCQWISZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N6.C28H19N3.C22H15N5S2.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;1-2-6-16(7-3-1)27(19-10-4-8-17(25-19)21-23-12-14-28-21)20-11-5-9-18(26-20)22-24-13-15-29-22;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;;;;;/q2*-2;;-2;;-1;;;3*+2.
What are the key properties of CID 158632514?
CID 158632514 has a molecular weight of 3006.80 g/mol, XLogP of 31.88, 17 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158632514 is sourced from PubChem (CID 158632514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).