About CID 157129596
CID 157129596 (PubChem CID 157129596) has the molecular formula C172H166Br2N20O5PdPt
and a molecular weight of 3054.66 g/mol.
Molecular Properties
| Compound Name | CID 157129596 |
|---|
| PubChem CID | 157129596 |
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| Molecular Formula | C172H166Br2N20O5PdPt |
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| Molecular Weight | 3054.66 g/mol |
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| Exact Mass | 3050.04 |
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| IUPAC Name | — |
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| SMILES | C.C.CC1(C)c2ccc(Br)cc2N2c3ncccc3C(C)(C)c3cccc1c32.CC1(C)c2ccc(O)cc2N2c3ncccc3C(C)(C)c3cccc1c32.Cc1cc(C)n(-c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c3N4c3ncccc3C5(C)C)ccc2)n1.Cc1cc(C)n(-c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c3N4c3ncccc3C5(C)C)ccc2)n1.Cc1cc(C)n(-c2cccc(Br)c2)n1.Cc1cc(C)n(-c2cccc(O)c2)n1.Cc1cc(C)n(-c2cccc(Oc3ccc4c(c3)N3c5ncccc5C(C)(C)c5cccc(c53)C4(C)C)c2)n1.[Pd+2].[Pt+2] |
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| InChI | InChI=1S/C34H32N4O.2C34H30N4O.C23H21BrN2.C23H22N2O.C11H11BrN2.C11H12N2O.2CH4.Pd.Pt/c3*1-21-18-22(2)38(36-21)23-10-7-11-24(19-23)39-25-15-16-26-30(20-25)37-31-27(33(26,3)4)12-8-13-28(31)34(5,6)29-14-9-17-35-32(29)37;1-22(2)15-11-10-14(24)13-19(15)26-20-16(22)7-5-8-17(20)23(3,4)18-9-6-12-25-21(18)26;1-22(2)15-11-10-14(26)13-19(15)25-20-16(22)7-5-8-17(20)23(3,4)18-9-6-12-24-21(18)25;1-8-6-9(2)14(13-8)11-5-3-4-10(12)7-11;1-8-6-9(2)13(12-8)10-4-3-5-11(14)7-10;;;;/h7-20H,1-6H3;2*7-18H,1-6H3;5-13H,1-4H3;5-13,26H,1-4H3;3-7H,1-2H3;3-7,14H,1-2H3;2*1H4;;/q;2*-2;;;;;;;2*+2 |
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| InChIKey | NUSXXFMKNUYKGC-UHFFFAOYSA-N |
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| XLogP | 43.32 |
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| TPSA | 237.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 25 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 201 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3054.66 |
| LogP ≤ 5 | 43.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 25 |
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 157129596?
The IUPAC name of CID 157129596 (CID 157129596) is not available.
What is the SMILES notation for CID 157129596?
The canonical SMILES for CID 157129596 is C.C.CC1(C)c2ccc(Br)cc2N2c3ncccc3C(C)(C)c3cccc1c32.CC1(C)c2ccc(O)cc2N2c3ncccc3C(C)(C)c3cccc1c32.Cc1cc(C)n(-c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c3N4c3ncccc3C5(C)C)ccc2)n1.Cc1cc(C)n(-c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c3N4c3ncccc3C5(C)C)ccc2)n1.Cc1cc(C)n(-c2cccc(Br)c2)n1.Cc1cc(C)n(-c2cccc(O)c2)n1.Cc1cc(C)n(-c2cccc(Oc3ccc4c(c3)N3c5ncccc5C(C)(C)c5cccc(c53)C4(C)C)c2)n1.[Pd+2].[Pt+2].
What is the InChIKey of CID 157129596?
The InChIKey is NUSXXFMKNUYKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O.2C34H30N4O.C23H21BrN2.C23H22N2O.C11H11BrN2.C11H12N2O.2CH4.Pd.Pt/c3*1-21-18-22(2)38(36-21)23-10-7-11-24(19-23)39-25-15-16-26-30(20-25)37-31-27(33(26,3)4)12-8-13-28(31)34(5,6)29-14-9-17-35-32(29)37;1-22(2)15-11-10-14(24)13-19(15)26-20-16(22)7-5-8-17(20)23(3,4)18-9-6-12-25-21(18)26;1-22(2)15-11-10-14(26)13-19(15)25-20-16(22)7-5-8-17(20)23(3,4)18-9-6-12-24-21(18)25;1-8-6-9(2)14(13-8)11-5-3-4-10(12)7-11;1-8-6-9(2)13(12-8)10-4-3-5-11(14)7-10;;;;/h7-20H,1-6H3;2*7-18H,1-6H3;5-13H,1-4H3;5-13,26H,1-4H3;3-7H,1-2H3;3-7,14H,1-2H3;2*1H4;;/q;2*-2;;;;;;;2*+2.
What are the key properties of CID 157129596?
CID 157129596 has a molecular weight of 3054.66 g/mol, XLogP of 43.32, 11 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157129596 is sourced from PubChem (CID 157129596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).