About CID 160838183
CID 160838183 (PubChem CID 160838183) has the molecular formula C212H188N20Pd2Pt2
and a molecular weight of 3618.97 g/mol.
Molecular Properties
| Compound Name | CID 160838183 |
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| PubChem CID | 160838183 |
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| Molecular Formula | C212H188N20Pd2Pt2 |
|---|
| Molecular Weight | 3618.97 g/mol |
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| Exact Mass | 3615.27 |
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| IUPAC Name | — |
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| SMILES | CC(C)(C)c1ccnc(N2c3[c-]c4c(cc3C(C)(C)c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c3c(cc2)C(C)(C)c2cccc4c5cccnc5n-3c24)c1.CC(C)(C)c1ccnc(N2c3[c-]c4c(cc3C(C)(C)c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c3c(cc2)C(C)(C)c2cccc4c5cccnc5n-3c24)c1.CC(C)(C)c1ccnc(N2c3[c-]c4c(cc3C(C)(C)c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2C4(C)C)c1.CC(C)(C)c1ccnc(N2c3[c-]c4c(cc3C(C)(C)c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2C4(C)C)c1.[Pd+2].[Pd+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/4C53H47N5.2Pd.2Pt/c2*1-50(2,3)32-25-27-54-47(28-32)57-43-22-13-11-19-37(43)53(8,9)41-30-40-45(31-46(41)57)56(42-21-12-10-18-36(42)52(40,6)7)33-23-24-38-44(29-33)58-48-34(35-17-15-26-55-49(35)58)16-14-20-39(48)51(38,4)5;2*1-50(2,3)32-25-27-54-47(28-32)57-43-22-13-11-18-37(43)52(6,7)41-30-40-45(31-46(41)57)56(42-21-12-10-17-36(42)51(40,4)5)33-23-24-34-35-16-14-19-38-48(35)58(44(34)29-33)49-39(53(38,8)9)20-15-26-55-49;;;;/h4*10-28,30H,1-9H3;;;;/q4*-2;4*+2 |
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| InChIKey | YAOBTYABMWDCPF-UHFFFAOYSA-N |
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| XLogP | 53.31 |
|---|
| TPSA | 148.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 236 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3618.97 |
| LogP ≤ 5 | 53.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
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 160838183?
The IUPAC name of CID 160838183 (CID 160838183) is not available.
What is the SMILES notation for CID 160838183?
The canonical SMILES for CID 160838183 is CC(C)(C)c1ccnc(N2c3[c-]c4c(cc3C(C)(C)c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c3c(cc2)C(C)(C)c2cccc4c5cccnc5n-3c24)c1.CC(C)(C)c1ccnc(N2c3[c-]c4c(cc3C(C)(C)c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c3c(cc2)C(C)(C)c2cccc4c5cccnc5n-3c24)c1.CC(C)(C)c1ccnc(N2c3[c-]c4c(cc3C(C)(C)c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2C4(C)C)c1.CC(C)(C)c1ccnc(N2c3[c-]c4c(cc3C(C)(C)c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2C4(C)C)c1.[Pd+2].[Pd+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 160838183?
The InChIKey is YAOBTYABMWDCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C53H47N5.2Pd.2Pt/c2*1-50(2,3)32-25-27-54-47(28-32)57-43-22-13-11-19-37(43)53(8,9)41-30-40-45(31-46(41)57)56(42-21-12-10-18-36(42)52(40,6)7)33-23-24-38-44(29-33)58-48-34(35-17-15-26-55-49(35)58)16-14-20-39(48)51(38,4)5;2*1-50(2,3)32-25-27-54-47(28-32)57-43-22-13-11-18-37(43)52(6,7)41-30-40-45(31-46(41)57)56(42-21-12-10-17-36(42)51(40,4)5)33-23-24-34-35-16-14-19-38-48(35)58(44(34)29-33)49-39(53(38,8)9)20-15-26-55-49;;;;/h4*10-28,30H,1-9H3;;;;/q4*-2;4*+2.
What are the key properties of CID 160838183?
CID 160838183 has a molecular weight of 3618.97 g/mol, XLogP of 53.31, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160838183 is sourced from PubChem (CID 160838183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).