About CID 159116013
CID 159116013 (PubChem CID 159116013) has the molecular formula C149H135N18Pt5-3
and a molecular weight of 3153.23 g/mol.
Molecular Properties
| Compound Name | CID 159116013 |
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| PubChem CID | 159116013 |
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| Molecular Formula | C149H135N18Pt5-3 |
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| Molecular Weight | 3153.23 g/mol |
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| Exact Mass | 3150.94 |
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| IUPAC Name | — |
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| SMILES | CC1(C)c2[c-]c(ccc2)-c2cccc(n2)C(C)(C)c2cccc(n2)-c2[c-]c1ccc2.CC1(C)c2[c-]c(ccc2)C(C)(C)c2cccc(n2)C(C)(C)c2[c-]c(ccc2)C(C)(C)c2cccc1n2.CC1(C)c2[c-]c(ccc2)C(C)(C)c2cccc(n2)C(C)(C)c2cccc(n2)C(C)(C)c2[c-]c1ccc2.[C-]#[N+]c1c[c-]n(C2C=CC=C(C(c3ccccc3)(c3ccccc3)c3cccc(-n4[c-]cc(C#N)n4)n3)[N-]2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+4].[Pt].[c-]1c2cccc1CN1C=CN([CH-]1)Cc1[c-]c(ccc1)CN1C=CN([CH-]1)C2 |
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| InChI | InChI=1S/2C34H36N2.C31H19N8.C28H24N2.C22H20N4.5Pt/c1-31(2)23-13-9-15-25(21-23)32(3,4)27-17-11-19-29(35-27)34(7,8)30-20-12-18-28(36-30)33(5,6)26-16-10-14-24(31)22-26;1-31(2)23-13-9-14-24(21-23)32(3,4)29-19-12-20-30(36-29)34(7,8)26-16-10-15-25(22-26)33(5,6)28-18-11-17-27(31)35-28;1-33-28-19-21-39(37-28)30-17-9-15-27(35-30)31(23-10-4-2-5-11-23,24-12-6-3-7-13-24)26-14-8-16-29(34-26)38-20-18-25(22-32)36-38;1-27(2)21-11-5-9-19(17-21)23-13-7-15-25(29-23)28(3,4)26-16-8-14-24(30-26)20-10-6-12-22(27)18-20;1-3-19-11-20(4-1)14-24-8-10-26(18-24)16-22-6-2-5-21(12-22)15-25-9-7-23(13-19)17-25;;;;;/h2*9-20H,1-8H3;2-19,30H;5-16H,1-4H3;1-10,17-18H,13-16H2;;;;;/q2*-2;-3;-2;-4;;3*+2;+4 |
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| InChIKey | ATFOKSHSLVBLPU-UHFFFAOYSA-N |
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| XLogP | 31.02 |
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| TPSA | 181.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 172 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 3153.23 |
| LogP ≤ 5 | 31.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
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 159116013?
The IUPAC name of CID 159116013 (CID 159116013) is not available.
What is the SMILES notation for CID 159116013?
The canonical SMILES for CID 159116013 is CC1(C)c2[c-]c(ccc2)-c2cccc(n2)C(C)(C)c2cccc(n2)-c2[c-]c1ccc2.CC1(C)c2[c-]c(ccc2)C(C)(C)c2cccc(n2)C(C)(C)c2[c-]c(ccc2)C(C)(C)c2cccc1n2.CC1(C)c2[c-]c(ccc2)C(C)(C)c2cccc(n2)C(C)(C)c2cccc(n2)C(C)(C)c2[c-]c1ccc2.[C-]#[N+]c1c[c-]n(C2C=CC=C(C(c3ccccc3)(c3ccccc3)c3cccc(-n4[c-]cc(C#N)n4)n3)[N-]2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+4].[Pt].[c-]1c2cccc1CN1C=CN([CH-]1)Cc1[c-]c(ccc1)CN1C=CN([CH-]1)C2.
What is the InChIKey of CID 159116013?
The InChIKey is ATFOKSHSLVBLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H36N2.C31H19N8.C28H24N2.C22H20N4.5Pt/c1-31(2)23-13-9-15-25(21-23)32(3,4)27-17-11-19-29(35-27)34(7,8)30-20-12-18-28(36-30)33(5,6)26-16-10-14-24(31)22-26;1-31(2)23-13-9-14-24(21-23)32(3,4)29-19-12-20-30(36-29)34(7,8)26-16-10-15-25(22-26)33(5,6)28-18-11-17-27(31)35-28;1-33-28-19-21-39(37-28)30-17-9-15-27(35-30)31(23-10-4-2-5-11-23,24-12-6-3-7-13-24)26-14-8-16-29(34-26)38-20-18-25(22-32)36-38;1-27(2)21-11-5-9-19(17-21)23-13-7-15-25(29-23)28(3,4)26-16-8-14-24(30-26)20-10-6-12-22(27)18-20;1-3-19-11-20(4-1)14-24-8-10-26(18-24)16-22-6-2-5-21(12-22)15-25-9-7-23(13-19)17-25;;;;;/h2*9-20H,1-8H3;2-19,30H;5-16H,1-4H3;1-10,17-18H,13-16H2;;;;;/q2*-2;-3;-2;-4;;3*+2;+4.
What are the key properties of CID 159116013?
CID 159116013 has a molecular weight of 3153.23 g/mol, XLogP of 31.02, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159116013 is sourced from PubChem (CID 159116013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).