About CID 161258119
CID 161258119 (PubChem CID 161258119) has the molecular formula C131H106FN23O3Pt3+2
and a molecular weight of 2654.68 g/mol.
Molecular Properties
| Compound Name | CID 161258119 |
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| PubChem CID | 161258119 |
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| Molecular Formula | C131H106FN23O3Pt3+2 |
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| Molecular Weight | 2654.68 g/mol |
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| Exact Mass | 2652.78 |
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| IUPAC Name | — |
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| SMILES | CC(C)c1ccc(C(C)C)c2c1c1nccc3c1c1n2nc[n+]1C3.CC(C)c1ccc2c3c1c1nccc(C(C)C)c1n1nc[n+](c31)C2.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(-n4cccn4)ccc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(-n4cccn4)ccc3)[c-]c1c1nc3ccccc3n21.Cc1cc(F)c(Oc2[c-]c3c(nc2)c2c(C(C)C)cccc2n2c4ccccc4nc32)[c-]c1-n1cccn1.[Pt+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/C31H22FN5O.2C30H21N5O.2C20H21N4.3Pt/c1-18(2)21-8-6-11-26-29(21)30-22(31-35-24-9-4-5-10-25(24)37(26)31)15-20(17-33-30)38-28-16-27(19(3)14-23(28)32)36-13-7-12-34-36;2*1-19(2)23-10-6-13-27-28(23)29-24(30-33-25-11-3-4-12-26(25)35(27)30)17-22(18-31-29)36-21-9-5-8-20(16-21)34-15-7-14-32-34;1-11(2)14-5-6-15(12(3)4)19-17(14)18-16-13(7-8-21-18)9-23-10-22-24(19)20(16)23;1-11(2)14-6-5-13-9-23-10-22-24-19-15(12(3)4)7-8-21-18(19)17(14)16(13)20(23)24;;;/h4-14,17-18H,1-3H3;2*3-15,18-19H,1-2H3;2*5-8,10-12H,9H2,1-4H3;;;/q3*-2;2*+1;3*+2 |
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| InChIKey | MVFTYUVBRGQJJO-UHFFFAOYSA-N |
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| XLogP | 28.98 |
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| TPSA | 239.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 24 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 161 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2654.68 |
| LogP ≤ 5 | 28.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 161258119?
The IUPAC name of CID 161258119 (CID 161258119) is not available.
What is the SMILES notation for CID 161258119?
The canonical SMILES for CID 161258119 is CC(C)c1ccc(C(C)C)c2c1c1nccc3c1c1n2nc[n+]1C3.CC(C)c1ccc2c3c1c1nccc(C(C)C)c1n1nc[n+](c31)C2.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(-n4cccn4)ccc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(-n4cccn4)ccc3)[c-]c1c1nc3ccccc3n21.Cc1cc(F)c(Oc2[c-]c3c(nc2)c2c(C(C)C)cccc2n2c4ccccc4nc32)[c-]c1-n1cccn1.[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 161258119?
The InChIKey is MVFTYUVBRGQJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN5O.2C30H21N5O.2C20H21N4.3Pt/c1-18(2)21-8-6-11-26-29(21)30-22(31-35-24-9-4-5-10-25(24)37(26)31)15-20(17-33-30)38-28-16-27(19(3)14-23(28)32)36-13-7-12-34-36;2*1-19(2)23-10-6-13-27-28(23)29-24(30-33-25-11-3-4-12-26(25)35(27)30)17-22(18-31-29)36-21-9-5-8-20(16-21)34-15-7-14-32-34;1-11(2)14-5-6-15(12(3)4)19-17(14)18-16-13(7-8-21-18)9-23-10-22-24(19)20(16)23;1-11(2)14-6-5-13-9-23-10-22-24-19-15(12(3)4)7-8-21-18(19)17(14)16(13)20(23)24;;;/h4-14,17-18H,1-3H3;2*3-15,18-19H,1-2H3;2*5-8,10-12H,9H2,1-4H3;;;/q3*-2;2*+1;3*+2.
What are the key properties of CID 161258119?
CID 161258119 has a molecular weight of 2654.68 g/mol, XLogP of 28.98, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161258119 is sourced from PubChem (CID 161258119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).