About CID 162047053
CID 162047053 (PubChem CID 162047053) has the molecular formula C141H88F14N14O3Pt5
and a molecular weight of 3267.71 g/mol.
Molecular Properties
| Compound Name | CID 162047053 |
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| PubChem CID | 162047053 |
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| Molecular Formula | C141H88F14N14O3Pt5 |
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| Molecular Weight | 3267.71 g/mol |
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| Exact Mass | 3265.52 |
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| IUPAC Name | — |
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| SMILES | CC(C)(c1cccc(-c2[c-]c(-c3cccc(-c4[c-]ccc(F)c4)n3)ccc2)c1)c1ccccn1.CC1(C)c2[c-]c(cc(C(F)(F)F)c2)-c2cccc(n2)-c2[c-]c(cc(C(F)(F)F)c2)C(C)(C)c2cccc1n2.Cc1[c-]c(-c2cccc(-c3[c-]c(C(C)(C)c4ccccn4)ccc3)n2)cc(C(=O)C(F)(F)F)c1.[C-]#[N+]c1c(F)c2[c-]c(c1F)-c1cccc(n1)-c1[c-]c(c(F)c(C#N)c1F)C(=O)c1cccc(n1)C2=O.[C-]#[N+]c1cc(CCc2ccccn2)[c-]c(-c2cccc(-c3[c-]ccc(C#N)c3)n2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/C31H23FN2.C30H22F6N2.C28H21F3N2O.C26H6F4N4O2.C26H16N4.5Pt/c1-31(2,30-17-3-4-18-33-30)26-13-6-10-23(20-26)22-9-5-11-24(19-22)28-15-8-16-29(34-28)25-12-7-14-27(32)21-25;1-27(2)19-11-17(13-21(15-19)29(31,32)33)23-7-5-8-24(37-23)18-12-20(16-22(14-18)30(34,35)36)28(3,4)26-10-6-9-25(27)38-26;1-18-14-20(16-21(15-18)26(34)28(29,30)31)24-11-7-10-23(33-24)19-8-6-9-22(17-19)27(2,3)25-12-4-5-13-32-25;1-32-24-22(29)12-9-14(23(24)30)26(36)19-7-3-6-18(34-19)25(35)13-8-11(16-4-2-5-17(12)33-16)20(27)15(10-31)21(13)28;1-28-24-16-19(11-12-23-8-2-3-13-29-23)14-22(17-24)26-10-5-9-25(30-26)21-7-4-6-20(15-21)18-27;;;;;/h3-11,13-18,20-21H,1-2H3;5-10,13-16H,1-4H3;4-13,15-16H,1-3H3;2-7H;2-6,8-10,13,15-17H,11-12H2;;;;;/q5*-2;5*+2 |
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| InChIKey | BPQAXIDNNCARHD-UHFFFAOYSA-N |
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| XLogP | 33.52 |
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| TPSA | 236.41 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 177 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 3267.71 |
| LogP ≤ 5 | 33.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
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 162047053?
The IUPAC name of CID 162047053 (CID 162047053) is not available.
What is the SMILES notation for CID 162047053?
The canonical SMILES for CID 162047053 is CC(C)(c1cccc(-c2[c-]c(-c3cccc(-c4[c-]ccc(F)c4)n3)ccc2)c1)c1ccccn1.CC1(C)c2[c-]c(cc(C(F)(F)F)c2)-c2cccc(n2)-c2[c-]c(cc(C(F)(F)F)c2)C(C)(C)c2cccc1n2.Cc1[c-]c(-c2cccc(-c3[c-]c(C(C)(C)c4ccccn4)ccc3)n2)cc(C(=O)C(F)(F)F)c1.[C-]#[N+]c1c(F)c2[c-]c(c1F)-c1cccc(n1)-c1[c-]c(c(F)c(C#N)c1F)C(=O)c1cccc(n1)C2=O.[C-]#[N+]c1cc(CCc2ccccn2)[c-]c(-c2cccc(-c3[c-]ccc(C#N)c3)n2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 162047053?
The InChIKey is BPQAXIDNNCARHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN2.C30H22F6N2.C28H21F3N2O.C26H6F4N4O2.C26H16N4.5Pt/c1-31(2,30-17-3-4-18-33-30)26-13-6-10-23(20-26)22-9-5-11-24(19-22)28-15-8-16-29(34-28)25-12-7-14-27(32)21-25;1-27(2)19-11-17(13-21(15-19)29(31,32)33)23-7-5-8-24(37-23)18-12-20(16-22(14-18)30(34,35)36)28(3,4)26-10-6-9-25(27)38-26;1-18-14-20(16-21(15-18)26(34)28(29,30)31)24-11-7-10-23(33-24)19-8-6-9-22(17-19)27(2,3)25-12-4-5-13-32-25;1-32-24-22(29)12-9-14(23(24)30)26(36)19-7-3-6-18(34-19)25(35)13-8-11(16-4-2-5-17(12)33-16)20(27)15(10-31)21(13)28;1-28-24-16-19(11-12-23-8-2-3-13-29-23)14-22(17-24)26-10-5-9-25(30-26)21-7-4-6-20(15-21)18-27;;;;;/h3-11,13-18,20-21H,1-2H3;5-10,13-16H,1-4H3;4-13,15-16H,1-3H3;2-7H;2-6,8-10,13,15-17H,11-12H2;;;;;/q5*-2;5*+2.
What are the key properties of CID 162047053?
CID 162047053 has a molecular weight of 3267.71 g/mol, XLogP of 33.52, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162047053 is sourced from PubChem (CID 162047053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).