About CID 159797852
CID 159797852 (PubChem CID 159797852) has the molecular formula C118H86F8N16OPt4
and a molecular weight of 2676.39 g/mol.
Molecular Properties
| Compound Name | CID 159797852 |
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| PubChem CID | 159797852 |
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| Molecular Formula | C118H86F8N16OPt4 |
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| Molecular Weight | 2676.39 g/mol |
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| Exact Mass | 2674.56 |
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| IUPAC Name | — |
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| SMILES | CC(C)(c1[c-]ccc(-c2ccccc2)c1)c1cccc(-c2[c-]c(-c3ccccn3)cnc2)n1.CC1(C)c2cccc(n2)-c2[c-]c(c(F)c(F)c2F)-c2cccc(n2)C(C)(C)c2ccc1[n-]2.Cn1c(-c2[c-]c(-c3nc4c(C(=O)[N-]c5ccccc5)cccc4n3C)cc(C(F)(F)F)c2)nc2ccccc21.Cn1c(-c2[c-]c(-c3nc4c(C(C)(C)c5[c-]cc(F)cc5F)cccc4n3C)cc(C#N)c2)nc2ccccc21.[Pt+2].[Pt+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/C32H23F2N5.C30H21F3N5O.C30H23N3.C26H20F3N3.4Pt/c1-32(2,23-13-12-22(33)17-25(23)34)24-8-7-11-28-29(24)37-31(39(28)4)21-15-19(18-35)14-20(16-21)30-36-26-9-5-6-10-27(26)38(30)3;1-37-24-13-7-6-12-23(24)35-27(37)18-15-19(17-20(16-18)30(31,32)33)28-36-26-22(11-8-14-25(26)38(28)2)29(39)34-21-9-4-3-5-10-21;1-30(2,26-13-8-12-23(19-26)22-10-4-3-5-11-22)29-16-9-15-28(33-29)25-18-24(20-31-21-25)27-14-6-7-17-32-27;1-25(2)18-9-5-7-16(30-18)14-13-15(23(28)24(29)22(14)27)17-8-6-10-19(31-17)26(3,4)21-12-11-20(25)32-21;;;;/h5-12,14-15,17H,1-4H3;3-14,16-17H,1-2H3,(H,34,39);3-12,14-17,19-21H,1-2H3;5-12H,1-4H3;;;;/q-2;-1;2*-2;4*+2/p-1 |
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| InChIKey | HWKOOHYWFKSAIO-UHFFFAOYSA-M |
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| XLogP | 27.07 |
|---|
| TPSA | 204.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 147 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2676.39 |
| LogP ≤ 5 | 27.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159797852?
The IUPAC name of CID 159797852 (CID 159797852) is not available.
What is the SMILES notation for CID 159797852?
The canonical SMILES for CID 159797852 is CC(C)(c1[c-]ccc(-c2ccccc2)c1)c1cccc(-c2[c-]c(-c3ccccn3)cnc2)n1.CC1(C)c2cccc(n2)-c2[c-]c(c(F)c(F)c2F)-c2cccc(n2)C(C)(C)c2ccc1[n-]2.Cn1c(-c2[c-]c(-c3nc4c(C(=O)[N-]c5ccccc5)cccc4n3C)cc(C(F)(F)F)c2)nc2ccccc21.Cn1c(-c2[c-]c(-c3nc4c(C(C)(C)c5[c-]cc(F)cc5F)cccc4n3C)cc(C#N)c2)nc2ccccc21.[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 159797852?
The InChIKey is HWKOOHYWFKSAIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H23F2N5.C30H21F3N5O.C30H23N3.C26H20F3N3.4Pt/c1-32(2,23-13-12-22(33)17-25(23)34)24-8-7-11-28-29(24)37-31(39(28)4)21-15-19(18-35)14-20(16-21)30-36-26-9-5-6-10-27(26)38(30)3;1-37-24-13-7-6-12-23(24)35-27(37)18-15-19(17-20(16-18)30(31,32)33)28-36-26-22(11-8-14-25(26)38(28)2)29(39)34-21-9-4-3-5-10-21;1-30(2,26-13-8-12-23(19-26)22-10-4-3-5-11-22)29-16-9-15-28(33-29)25-18-24(20-31-21-25)27-14-6-7-17-32-27;1-25(2)18-9-5-7-16(30-18)14-13-15(23(28)24(29)22(14)27)17-8-6-10-19(31-17)26(3,4)21-12-11-20(25)32-21;;;;/h5-12,14-15,17H,1-4H3;3-14,16-17H,1-2H3,(H,34,39);3-12,14-17,19-21H,1-2H3;5-12H,1-4H3;;;;/q-2;-1;2*-2;4*+2/p-1.
What are the key properties of CID 159797852?
CID 159797852 has a molecular weight of 2676.39 g/mol, XLogP of 27.07, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159797852 is sourced from PubChem (CID 159797852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).