About CID 159344003
CID 159344003 (PubChem CID 159344003) has the molecular formula C118H92N20O2Pt4S2
and a molecular weight of 2666.62 g/mol.
Molecular Properties
| Compound Name | CID 159344003 |
|---|
| PubChem CID | 159344003 |
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| Molecular Formula | C118H92N20O2Pt4S2 |
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| Molecular Weight | 2666.62 g/mol |
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| Exact Mass | 2664.57 |
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| IUPAC Name | — |
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| SMILES | 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.CC1(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c1n2.[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/C34H28N6.C32H28N6.C30H18N4O2.C22H18N4S2.4Pt/c1-33(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;1-31(2)27-17-15-23(33-27)26-20-38(22-13-9-6-10-14-22)30(36-26)32(3,4)28-18-16-24(34-28)25-19-37(29(31)35-25)21-11-7-5-8-12-21;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;;;;/h5-20H,1-4H3;5-20H,1-4H3;1-16,19-20H;7-12H,1-4H3;;;;/q4*-2;4*+2 |
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| InChIKey | ATSZAAGIAJTSBT-UHFFFAOYSA-N |
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| XLogP | 26.15 |
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| TPSA | 235.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 22 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 146 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2666.62 |
| LogP ≤ 5 | 26.15 |
| 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 159344003?
The IUPAC name of CID 159344003 (CID 159344003) is not available.
What is the SMILES notation for CID 159344003?
The canonical SMILES for CID 159344003 is 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.CC1(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c1n2.[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 159344003?
The InChIKey is ATSZAAGIAJTSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6.C32H28N6.C30H18N4O2.C22H18N4S2.4Pt/c1-33(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;1-31(2)27-17-15-23(33-27)26-20-38(22-13-9-6-10-14-22)30(36-26)32(3,4)28-18-16-24(34-28)25-19-37(29(31)35-25)21-11-7-5-8-12-21;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;;;;/h5-20H,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 159344003?
CID 159344003 has a molecular weight of 2666.62 g/mol, XLogP of 26.15, 6 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159344003 is sourced from PubChem (CID 159344003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).