About CID 158165458
CID 158165458 (PubChem CID 158165458) has the molecular formula C124H76F20N22Pt5
and a molecular weight of 3229.48 g/mol.
Molecular Properties
| Compound Name | CID 158165458 |
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| PubChem CID | 158165458 |
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| Molecular Formula | C124H76F20N22Pt5 |
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| Molecular Weight | 3229.48 g/mol |
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| Exact Mass | 3227.45 |
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| IUPAC Name | — |
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| SMILES | CC(C)(c1cccc(-c2[c-]ccnc2C(F)(F)F)n1)c1cccc(-c2[c-]ccnc2C(F)(F)F)n1.CC1(C)c2cccc(n2)-c2[c-]c(c(F)nc2)C(F)(F)c2[c-]c(cnc2F)-c2cccc1n2.CC1(C)c2cccc(n2)-c2[c-]c(c(F)nc2F)C(C)(C)c2[c-]c(c(F)nc2F)-c2cccc1n2.CC1(C)c2cccc(n2)-c2[c-]c(c(F)nc2F)C(F)(F)c2[c-]c(c(F)nc2F)-c2cccc1n2.[C-]#[N+]c1ncc[c-]c1-c1cccc(C(C)(C)c2cccc(-c3[c-]ccnc3C#N)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/C26H18F4N4.C25H16F6N4.C25H16N6.C24H12F6N4.C24H14F4N4.5Pt/c1-25(2)15-11-13(21(27)33-23(15)29)17-7-5-9-19(31-17)26(3,4)20-10-6-8-18(32-20)14-12-16(25)24(30)34-22(14)28;1-23(2,19-11-3-9-17(34-19)15-7-5-13-32-21(15)24(26,27)28)20-12-4-10-18(35-20)16-8-6-14-33-22(16)25(29,30)31;1-25(2,22-12-4-10-19(30-22)17-8-6-14-28-21(17)16-26)23-13-5-11-20(31-23)18-9-7-15-29-24(18)27-3;1-23(2)17-7-3-5-15(31-17)11-9-13(21(27)33-19(11)25)24(29,30)14-10-12(20(26)34-22(14)28)16-6-4-8-18(23)32-16;1-23(2)19-7-3-5-17(31-19)13-9-15(21(25)29-11-13)24(27,28)16-10-14(12-30-22(16)26)18-6-4-8-20(23)32-18;;;;;/h5-10H,1-4H3;3-6,9-14H,1-2H3;4-7,10-15H,1-2H3;3-8H,1-2H3;3-8,11-12H,1-2H3;;;;;/q5*-2;5*+2 |
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| InChIKey | KCCYUHMWSWEJOK-UHFFFAOYSA-N |
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| XLogP | 28.02 |
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| TPSA | 285.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 21 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 171 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3229.48 |
| LogP ≤ 5 | 28.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158165458?
The IUPAC name of CID 158165458 (CID 158165458) is not available.
What is the SMILES notation for CID 158165458?
The canonical SMILES for CID 158165458 is CC(C)(c1cccc(-c2[c-]ccnc2C(F)(F)F)n1)c1cccc(-c2[c-]ccnc2C(F)(F)F)n1.CC1(C)c2cccc(n2)-c2[c-]c(c(F)nc2)C(F)(F)c2[c-]c(cnc2F)-c2cccc1n2.CC1(C)c2cccc(n2)-c2[c-]c(c(F)nc2F)C(C)(C)c2[c-]c(c(F)nc2F)-c2cccc1n2.CC1(C)c2cccc(n2)-c2[c-]c(c(F)nc2F)C(F)(F)c2[c-]c(c(F)nc2F)-c2cccc1n2.[C-]#[N+]c1ncc[c-]c1-c1cccc(C(C)(C)c2cccc(-c3[c-]ccnc3C#N)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 158165458?
The InChIKey is KCCYUHMWSWEJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N4.C25H16F6N4.C25H16N6.C24H12F6N4.C24H14F4N4.5Pt/c1-25(2)15-11-13(21(27)33-23(15)29)17-7-5-9-19(31-17)26(3,4)20-10-6-8-18(32-20)14-12-16(25)24(30)34-22(14)28;1-23(2,19-11-3-9-17(34-19)15-7-5-13-32-21(15)24(26,27)28)20-12-4-10-18(35-20)16-8-6-14-33-22(16)25(29,30)31;1-25(2,22-12-4-10-19(30-22)17-8-6-14-28-21(17)16-26)23-13-5-11-20(31-23)18-9-7-15-29-24(18)27-3;1-23(2)17-7-3-5-15(31-17)11-9-13(21(27)33-19(11)25)24(29,30)14-10-12(20(26)34-22(14)28)16-6-4-8-18(23)32-16;1-23(2)19-7-3-5-17(31-19)13-9-15(21(25)29-11-13)24(27,28)16-10-14(12-30-22(16)26)18-6-4-8-20(23)32-18;;;;;/h5-10H,1-4H3;3-6,9-14H,1-2H3;4-7,10-15H,1-2H3;3-8H,1-2H3;3-8,11-12H,1-2H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 158165458?
CID 158165458 has a molecular weight of 3229.48 g/mol, XLogP of 28.02, 8 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158165458 is sourced from PubChem (CID 158165458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).