About CID 161065196
CID 161065196 (PubChem CID 161065196) has the molecular formula C228H220N20Pd2Pt2
and a molecular weight of 3843.40 g/mol.
Molecular Properties
| Compound Name | CID 161065196 |
|---|
| PubChem CID | 161065196 |
|---|
| Molecular Formula | C228H220N20Pd2Pt2 |
|---|
| Molecular Weight | 3843.40 g/mol |
|---|
| Exact Mass | 3839.52 |
|---|
| IUPAC Name | — |
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| SMILES | C.C.C.C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3cccc4c6cccnc6n-5c34)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3cccc4c6cccnc6n-5c34)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)c3cccc4c3n5-c3ncccc3C4(C)C)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)c3cccc4c3n5-c3ncccc3C4(C)C)ccc1C2(C)C.[Pd+2].[Pd+2].[Pt+2].[Pt+2] |
|---|
| InChI | InChI=1S/4C56H51N5.4CH4.2Pd.2Pt/c2*1-52(2,3)32-27-42-49-43(28-32)56(10,11)39-21-16-26-58-51(39)61(49)45-29-33(23-24-37(45)54(42,6)7)59-44-22-13-12-19-36(44)53(4,5)40-30-41-47(31-46(40)59)60-48-34(35-18-15-25-57-50(35)60)17-14-20-38(48)55(41,8)9;2*1-52(2,3)32-27-42-49-43(28-32)56(10,11)40-21-16-26-58-51(40)61(49)46-29-33(23-24-37(46)54(42,6)7)59-44-22-13-12-18-36(44)53(4,5)41-30-35-34-17-14-19-38-48(34)60(45(35)31-47(41)59)50-39(55(38,8)9)20-15-25-57-50;;;;;;;;/h4*12-28,30H,1-11H3;4*1H4;;;;/q4*-2;;;;;4*+2 |
|---|
| InChIKey | ZJJZHLRERFYXPD-UHFFFAOYSA-N |
|---|
| XLogP | 58.41 |
|---|
| TPSA | 148.76 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 252 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3843.40 |
| LogP ≤ 5 | 58.41 |
| 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 161065196?
The IUPAC name of CID 161065196 (CID 161065196) is not available.
What is the SMILES notation for CID 161065196?
The canonical SMILES for CID 161065196 is C.C.C.C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3cccc4c6cccnc6n-5c34)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3cccc4c6cccnc6n-5c34)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)c3cccc4c3n5-c3ncccc3C4(C)C)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)c3cccc4c3n5-c3ncccc3C4(C)C)ccc1C2(C)C.[Pd+2].[Pd+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 161065196?
The InChIKey is ZJJZHLRERFYXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C56H51N5.4CH4.2Pd.2Pt/c2*1-52(2,3)32-27-42-49-43(28-32)56(10,11)39-21-16-26-58-51(39)61(49)45-29-33(23-24-37(45)54(42,6)7)59-44-22-13-12-19-36(44)53(4,5)40-30-41-47(31-46(40)59)60-48-34(35-18-15-25-57-50(35)60)17-14-20-38(48)55(41,8)9;2*1-52(2,3)32-27-42-49-43(28-32)56(10,11)40-21-16-26-58-51(40)61(49)46-29-33(23-24-37(46)54(42,6)7)59-44-22-13-12-18-36(44)53(4,5)41-30-35-34-17-14-19-38-48(34)60(45(35)31-47(41)59)50-39(55(38,8)9)20-15-25-57-50;;;;;;;;/h4*12-28,30H,1-11H3;4*1H4;;;;/q4*-2;;;;;4*+2.
What are the key properties of CID 161065196?
CID 161065196 has a molecular weight of 3843.40 g/mol, XLogP of 58.41, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161065196 is sourced from PubChem (CID 161065196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).