About CID 159374734
CID 159374734 (PubChem CID 159374734) has the molecular formula C122H94N18O2Pt4S2
and a molecular weight of 2688.66 g/mol.
Molecular Properties
| Compound Name | CID 159374734 |
|---|
| PubChem CID | 159374734 |
|---|
| Molecular Formula | C122H94N18O2Pt4S2 |
|---|
| Molecular Weight | 2688.66 g/mol |
|---|
| Exact Mass | 2686.58 |
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| IUPAC Name | — |
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| SMILES | CC1(C)c2[c-]c(ccc2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2[c-]c(ccc2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2[c-]c(ccc2)-c2nc(n(-c3ccccc3)n2)C(C)(C)c2[c-]c(ccc2)-c2nc1n(-c1ccccc1)n2.CC1(C)c2[c-]c(cnc2)-c2csc(n2)C(C)(C)c2[c-]c(cnc2)-c2csc1n2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c2cccc1N(c1ccccc1)c1nc(co1)-c1[c-]c(ccc1)N(c1ccccc1)c1nc-2co1 |
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| InChI | InChI=1S/C36H30N4.C34H28N6.C30H18N4O2.C22H18N4S2.4Pt/c1-35(2)27-15-11-13-25(21-27)32-24-40(30-19-9-6-10-20-30)34(38-32)36(3,4)28-16-12-14-26(22-28)31-23-39(33(35)37-31)29-17-7-5-8-18-29;1-33(2)25-15-11-13-23(21-25)30-36-32(40(38-30)28-19-9-6-10-20-28)34(3,4)26-16-12-14-24(22-26)29-35-31(33)39(37-29)27-17-7-5-8-18-27;1-3-11-23(12-4-1)33-25-15-7-9-21(17-25)28-20-36-30(32-28)34(24-13-5-2-6-14-24)26-16-8-10-22(18-26)27-19-35-29(33)31-27;1-21(2)15-5-13(7-23-9-15)18-12-28-20(26-18)22(3,4)16-6-14(8-24-10-16)17-11-27-19(21)25-17;;;;/h5-20,23-24H,1-4H3;5-20H,1-4H3;1-16,19-20H;7-12H,1-4H3;;;;/q4*-2;4*+2 |
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| InChIKey | BJSFFGGJYUSDFY-UHFFFAOYSA-N |
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| XLogP | 27.83 |
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| TPSA | 207.16 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 22 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 148 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2688.66 |
| LogP ≤ 5 | 27.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
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 159374734?
The IUPAC name of CID 159374734 (CID 159374734) is not available.
What is the SMILES notation for CID 159374734?
The canonical SMILES for CID 159374734 is CC1(C)c2[c-]c(ccc2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2[c-]c(ccc2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2[c-]c(ccc2)-c2nc(n(-c3ccccc3)n2)C(C)(C)c2[c-]c(ccc2)-c2nc1n(-c1ccccc1)n2.CC1(C)c2[c-]c(cnc2)-c2csc(n2)C(C)(C)c2[c-]c(cnc2)-c2csc1n2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c2cccc1N(c1ccccc1)c1nc(co1)-c1[c-]c(ccc1)N(c1ccccc1)c1nc-2co1.
What is the InChIKey of CID 159374734?
The InChIKey is BJSFFGGJYUSDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4.C34H28N6.C30H18N4O2.C22H18N4S2.4Pt/c1-35(2)27-15-11-13-25(21-27)32-24-40(30-19-9-6-10-20-30)34(38-32)36(3,4)28-16-12-14-26(22-28)31-23-39(33(35)37-31)29-17-7-5-8-18-29;1-33(2)25-15-11-13-23(21-25)30-36-32(40(38-30)28-19-9-6-10-20-28)34(3,4)26-16-12-14-24(22-26)29-35-31(33)39(37-29)27-17-7-5-8-18-27;1-3-11-23(12-4-1)33-25-15-7-9-21(17-25)28-20-36-30(32-28)34(24-13-5-2-6-14-24)26-16-8-10-22(18-26)27-19-35-29(33)31-27;1-21(2)15-5-13(7-23-9-15)18-12-28-20(26-18)22(3,4)16-6-14(8-24-10-16)17-11-27-19(21)25-17;;;;/h5-20,23-24H,1-4H3;5-20H,1-4H3;1-16,19-20H;7-12H,1-4H3;;;;/q4*-2;4*+2.
What are the key properties of CID 159374734?
CID 159374734 has a molecular weight of 2688.66 g/mol, XLogP of 27.83, 6 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159374734 is sourced from PubChem (CID 159374734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).