About CID 158958512
CID 158958512 (PubChem CID 158958512) has the molecular formula C168H164N16Pt4S4
and a molecular weight of 3315.85 g/mol.
Molecular Properties
| Compound Name | CID 158958512 |
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| PubChem CID | 158958512 |
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| Molecular Formula | C168H164N16Pt4S4 |
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| Molecular Weight | 3315.85 g/mol |
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| Exact Mass | 3313.08 |
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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)c2[c-]c(ccc2)C(C)(C)c2nc(cn2-c2ccccc2)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.[Pt+2].[Pt+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/C46H44N6.2C42H42N4.C38H36N2S4.4Pt/c1-43(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)29-17-15-19-31(25-29)41(5,6)38-44-36(28-46(38)34-23-13-10-14-24-34)40(3,4)30-18-16-20-32(26-30)42(7,8)37-43-35(39)27-45(37)33-21-11-9-12-22-33;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;;;;/h9-28H,1-8H3;2*9-24,27-28H,1-8H3;9-18,21-22H,1-8H3;;;;/q4*-2;4*+2 |
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| InChIKey | GFHHORDIPWACBW-UHFFFAOYSA-N |
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| XLogP | 39.71 |
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| TPSA | 160.90 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 | 192 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3315.85 |
| LogP ≤ 5 | 39.71 |
| 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 158958512?
The IUPAC name of CID 158958512 (CID 158958512) is not available.
What is the SMILES notation for CID 158958512?
The canonical SMILES for CID 158958512 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)c2[c-]c(ccc2)C(C)(C)c2nc(cn2-c2ccccc2)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.[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 158958512?
The InChIKey is GFHHORDIPWACBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N6.2C42H42N4.C38H36N2S4.4Pt/c1-43(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)29-17-15-19-31(25-29)41(5,6)38-44-36(28-46(38)34-23-13-10-14-24-34)40(3,4)30-18-16-20-32(26-30)42(7,8)37-43-35(39)27-45(37)33-21-11-9-12-22-33;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;;;;/h9-28H,1-8H3;2*9-24,27-28H,1-8H3;9-18,21-22H,1-8H3;;;;/q4*-2;4*+2.
What are the key properties of CID 158958512?
CID 158958512 has a molecular weight of 3315.85 g/mol, XLogP of 39.71, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158958512 is sourced from PubChem (CID 158958512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).