About CID 158270327
CID 158270327 (PubChem CID 158270327) has the molecular formula C172H166CuN18Pt3S4
and a molecular weight of 3262.39 g/mol.
Molecular Properties
| Compound Name | CID 158270327 |
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| PubChem CID | 158270327 |
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| Molecular Formula | C172H166CuN18Pt3S4 |
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| Molecular Weight | 3262.39 g/mol |
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| Exact Mass | 3259.07 |
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| IUPAC Name | — |
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| SMILES | CC1(C)c2[c-]c(c(-c3ccccc3)s2)C(C)(C)c2csc(n2)C(C)(C)c2[c-]c(c(-c3ccccc3)s2)C(C)(C)c2csc1n2.CC1(C)c2[c-]c(ccc2)C(C)(C)c2cn(-c3ccccc3)c(n2)C(C)(C)c2[c-]c(ccc2)C(C)(C)c2nc1cn2-c1ccccc1.CC1(C)c2cn(-c3ccccc3)c(n2)C(C)(C)c2[n-]c(c3ccccc23)C(C)(C)c2cn(-c3ccccc3)c(n2)C(C)(C)c2[n-]c1c1ccccc21.CC1(C)c2cn(-c3ccccc3)c(n2)C(C)(C)c2[n-]c(c3ccccc23)C(C)(C)c2cn(-c3ccccc3)c(n2)C(C)(C)c2[n-]c1c1ccccc21.[Cu+2].[Pt+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/2C46H44N6.C42H42N4.C38H36N2S4.Cu.3Pt/c2*1-43(2)35-27-51(29-19-11-9-12-20-29)41(47-35)46(7,8)40-34-26-18-16-24-32(34)38(50-40)44(3,4)36-28-52(30-21-13-10-14-22-30)42(48-36)45(5,6)39-33-25-17-15-23-31(33)37(43)49-39;1-39(2)29-17-15-18-30(25-29)40(3,4)36-28-46(34-23-13-10-14-24-34)38(44-36)42(7,8)32-20-16-19-31(26-32)41(5,6)37-43-35(39)27-45(37)33-21-11-9-12-22-33;1-35(2)25-19-29(43-31(25)23-15-11-9-12-16-23)37(5,6)34-40-28(22-42-34)36(3,4)26-20-30(38(7,8)33-39-27(35)21-41-33)44-32(26)24-17-13-10-14-18-24;;;;/h2*9-28H,1-8H3;9-24,27-28H,1-8H3;9-18,21-22H,1-8H3;;;;/q4*-2;4*+2 |
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| InChIKey | QRMWQVJFBZARNT-UHFFFAOYSA-N |
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| XLogP | 40.33 |
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| TPSA | 189.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 198 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3262.39 |
| LogP ≤ 5 | 40.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
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 158270327?
The IUPAC name of CID 158270327 (CID 158270327) is not available.
What is the SMILES notation for CID 158270327?
The canonical SMILES for CID 158270327 is CC1(C)c2[c-]c(c(-c3ccccc3)s2)C(C)(C)c2csc(n2)C(C)(C)c2[c-]c(c(-c3ccccc3)s2)C(C)(C)c2csc1n2.CC1(C)c2[c-]c(ccc2)C(C)(C)c2cn(-c3ccccc3)c(n2)C(C)(C)c2[c-]c(ccc2)C(C)(C)c2nc1cn2-c1ccccc1.CC1(C)c2cn(-c3ccccc3)c(n2)C(C)(C)c2[n-]c(c3ccccc23)C(C)(C)c2cn(-c3ccccc3)c(n2)C(C)(C)c2[n-]c1c1ccccc21.CC1(C)c2cn(-c3ccccc3)c(n2)C(C)(C)c2[n-]c(c3ccccc23)C(C)(C)c2cn(-c3ccccc3)c(n2)C(C)(C)c2[n-]c1c1ccccc21.[Cu+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 158270327?
The InChIKey is QRMWQVJFBZARNT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H44N6.C42H42N4.C38H36N2S4.Cu.3Pt/c2*1-43(2)35-27-51(29-19-11-9-12-20-29)41(47-35)46(7,8)40-34-26-18-16-24-32(34)38(50-40)44(3,4)36-28-52(30-21-13-10-14-22-30)42(48-36)45(5,6)39-33-25-17-15-23-31(33)37(43)49-39;1-39(2)29-17-15-18-30(25-29)40(3,4)36-28-46(34-23-13-10-14-24-34)38(44-36)42(7,8)32-20-16-19-31(26-32)41(5,6)37-43-35(39)27-45(37)33-21-11-9-12-22-33;1-35(2)25-19-29(43-31(25)23-15-11-9-12-16-23)37(5,6)34-40-28(22-42-34)36(3,4)26-20-30(38(7,8)33-39-27(35)21-41-33)44-32(26)24-17-13-10-14-18-24;;;;/h2*9-28H,1-8H3;9-24,27-28H,1-8H3;9-18,21-22H,1-8H3;;;;/q4*-2;4*+2.
What are the key properties of CID 158270327?
CID 158270327 has a molecular weight of 3262.39 g/mol, XLogP of 40.33, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158270327 is sourced from PubChem (CID 158270327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).