About CID 158735065
CID 158735065 (PubChem CID 158735065) has the molecular formula C210H180N20Pd2Pt2
and a molecular weight of 3586.89 g/mol.
Molecular Properties
| Compound Name | CID 158735065 |
|---|
| PubChem CID | 158735065 |
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| Molecular Formula | C210H180N20Pd2Pt2 |
|---|
| Molecular Weight | 3586.89 g/mol |
|---|
| Exact Mass | 3583.21 |
|---|
| IUPAC Name | — |
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| SMILES | C.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c6cccnc6n-4c25)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c6cccnc6n-4c25)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2cccc5c2n4-c2ncccc2C5(C)C)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2cccc5c2n4-c2ncccc2C5(C)C)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.[Pd+2].[Pd+2].[Pt+2].[Pt+2] |
|---|
| InChI | InChI=1S/4C52H43N5.2CH4.2Pd.2Pt/c2*1-49(2)34-24-23-30(27-42(34)56-45-31(15-11-18-35(45)49)32-16-13-25-53-47(32)56)55-41-22-10-9-17-33(41)50(3,4)39-28-40-44(29-43(39)55)57-46-36(19-12-20-37(46)52(40,7)8)51(5,6)38-21-14-26-54-48(38)57;2*1-49(2)33-16-9-10-22-41(33)55(30-23-24-31-32-15-11-17-34-45(32)56(42(31)27-30)47-37(50(34,3)4)20-13-25-53-47)43-29-44-40(28-39(43)49)52(7,8)36-19-12-18-35-46(36)57(44)48-38(51(35,5)6)21-14-26-54-48;;;;;;/h4*9-26,28H,1-8H3;2*1H4;;;;/q4*-2;;;4*+2 |
|---|
| InChIKey | WEZFYOPLBFOZQR-UHFFFAOYSA-N |
|---|
| XLogP | 51.95 |
|---|
| TPSA | 148.76 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 20 |
|---|
| Rotatable Bonds | 4 |
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| Heavy Atoms | 234 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3586.89 |
| LogP ≤ 5 | 51.95 |
| 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 158735065?
The IUPAC name of CID 158735065 (CID 158735065) is not available.
What is the SMILES notation for CID 158735065?
The canonical SMILES for CID 158735065 is C.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c6cccnc6n-4c25)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c6cccnc6n-4c25)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2cccc5c2n4-c2ncccc2C5(C)C)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)c2cccc5c2n4-c2ncccc2C5(C)C)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.[Pd+2].[Pd+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 158735065?
The InChIKey is WEZFYOPLBFOZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C52H43N5.2CH4.2Pd.2Pt/c2*1-49(2)34-24-23-30(27-42(34)56-45-31(15-11-18-35(45)49)32-16-13-25-53-47(32)56)55-41-22-10-9-17-33(41)50(3,4)39-28-40-44(29-43(39)55)57-46-36(19-12-20-37(46)52(40,7)8)51(5,6)38-21-14-26-54-48(38)57;2*1-49(2)33-16-9-10-22-41(33)55(30-23-24-31-32-15-11-17-34-45(32)56(42(31)27-30)47-37(50(34,3)4)20-13-25-53-47)43-29-44-40(28-39(43)49)52(7,8)36-19-12-18-35-46(36)57(44)48-38(51(35,5)6)21-14-26-54-48;;;;;;/h4*9-26,28H,1-8H3;2*1H4;;;;/q4*-2;;;4*+2.
What are the key properties of CID 158735065?
CID 158735065 has a molecular weight of 3586.89 g/mol, XLogP of 51.95, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158735065 is sourced from PubChem (CID 158735065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).