About CID 158564755
CID 158564755 (PubChem CID 158564755) has the molecular formula C212H188N20Pd2Pt2
and a molecular weight of 3618.97 g/mol.
Molecular Properties
| Compound Name | CID 158564755 |
|---|
| PubChem CID | 158564755 |
|---|
| Molecular Formula | C212H188N20Pd2Pt2 |
|---|
| Molecular Weight | 3618.97 g/mol |
|---|
| Exact Mass | 3615.27 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(C)(C)c1cc2c3c(c1)c1cc4c([c-]c1n3-c1ncccc1C2(C)C)N(c1[c-]c(N2c3ccccc3C(C)(C)c3cccnc32)ccc1)c1ccccc1C4(C)C.CC(C)(C)c1cc2c3c(c1)c1cc4c([c-]c1n3-c1ncccc1C2(C)C)N(c1[c-]c(N2c3ccccc3C(C)(C)c3cccnc32)ccc1)c1ccccc1C4(C)C.CC(C)(C)c1cc2c3c(c1)c1cccnc1n3-c1[c-]c3c(cc1C2(C)C)C(C)(C)c1ccccc1N3c1[c-]c(N2c3ccccc3C(C)(C)c3cccnc32)ccc1.CC(C)(C)c1cc2c3c(c1)c1cccnc1n3-c1[c-]c3c(cc1C2(C)C)C(C)(C)c1ccccc1N3c1[c-]c(N2c3ccccc3C(C)(C)c3cccnc32)ccc1.[Pd+2].[Pd+2].[Pt+2].[Pt+2] |
|---|
| InChI | InChI=1S/4C53H47N5.2Pd.2Pt/c2*1-50(2,3)32-27-36-35-19-15-25-54-48(35)58-46-31-45-40(30-41(46)53(8,9)42(28-32)47(36)58)52(6,7)37-20-10-12-23-43(37)56(45)33-17-14-18-34(29-33)57-44-24-13-11-21-38(44)51(4,5)39-22-16-26-55-49(39)57;2*1-50(2,3)32-27-36-35-30-41-46(31-45(35)58-47(36)42(28-32)53(8,9)40-22-16-26-55-49(40)58)56(43-23-12-10-19-37(43)52(41,6)7)33-17-14-18-34(29-33)57-44-24-13-11-20-38(44)51(4,5)39-21-15-25-54-48(39)57;;;;/h4*10-28,30H,1-9H3;;;;/q4*-2;4*+2 |
|---|
| InChIKey | CGJYDPMWICKLGI-UHFFFAOYSA-N |
|---|
| XLogP | 53.31 |
|---|
| TPSA | 148.76 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 236 |
|---|
| Complexity | — |
|---|
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 158564755?
The IUPAC name of CID 158564755 (CID 158564755) is not available.
What is the SMILES notation for CID 158564755?
The canonical SMILES for CID 158564755 is CC(C)(C)c1cc2c3c(c1)c1cc4c([c-]c1n3-c1ncccc1C2(C)C)N(c1[c-]c(N2c3ccccc3C(C)(C)c3cccnc32)ccc1)c1ccccc1C4(C)C.CC(C)(C)c1cc2c3c(c1)c1cc4c([c-]c1n3-c1ncccc1C2(C)C)N(c1[c-]c(N2c3ccccc3C(C)(C)c3cccnc32)ccc1)c1ccccc1C4(C)C.CC(C)(C)c1cc2c3c(c1)c1cccnc1n3-c1[c-]c3c(cc1C2(C)C)C(C)(C)c1ccccc1N3c1[c-]c(N2c3ccccc3C(C)(C)c3cccnc32)ccc1.CC(C)(C)c1cc2c3c(c1)c1cccnc1n3-c1[c-]c3c(cc1C2(C)C)C(C)(C)c1ccccc1N3c1[c-]c(N2c3ccccc3C(C)(C)c3cccnc32)ccc1.[Pd+2].[Pd+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 158564755?
The InChIKey is CGJYDPMWICKLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C53H47N5.2Pd.2Pt/c2*1-50(2,3)32-27-36-35-19-15-25-54-48(35)58-46-31-45-40(30-41(46)53(8,9)42(28-32)47(36)58)52(6,7)37-20-10-12-23-43(37)56(45)33-17-14-18-34(29-33)57-44-24-13-11-21-38(44)51(4,5)39-22-16-26-55-49(39)57;2*1-50(2,3)32-27-36-35-30-41-46(31-45(35)58-47(36)42(28-32)53(8,9)40-22-16-26-55-49(40)58)56(43-23-12-10-19-37(43)52(41,6)7)33-17-14-18-34(29-33)57-44-24-13-11-20-38(44)51(4,5)39-21-15-25-54-48(39)57;;;;/h4*10-28,30H,1-9H3;;;;/q4*-2;4*+2.
What are the key properties of CID 158564755?
CID 158564755 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 158564755 is sourced from PubChem (CID 158564755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).