About CID 159591589
CID 159591589 (PubChem CID 159591589) has the molecular formula C154H136N22O2Pt5
and a molecular weight of 3302.32 g/mol.
Molecular Properties
| Compound Name | CID 159591589 |
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| PubChem CID | 159591589 |
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| Molecular Formula | C154H136N22O2Pt5 |
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| Molecular Weight | 3302.32 g/mol |
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| Exact Mass | 3299.95 |
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| IUPAC Name | — |
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| SMILES | CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2cn(-c3ccccc3)c(n2)-c2nc1cn2-c1ccccc1.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2coc(n2)-c2nc1co2.CC1(C)c2cnc([n-]2)-c2ncc([n-]2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cn(-c3ccccc3)c1n2.Cc1ccccc1-n1cc2nc1-c1nc(cn1-c1ccccc1C)C(C)(C)c1[c-]c(ccc1)-c1[c-]c(ccc1)C2(C)C.Cn1cc2nc1-c1nc(cn1C)C(C)(C)c1[c-]c(ccc1)-c1[c-]c(ccc1)C2(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/C38H34N4.C36H30N4.C30H26N8.C26H26N4.C24H20N2O2.5Pt/c1-25-13-7-9-19-31(25)41-23-33-37(3,4)29-17-11-15-27(21-29)28-16-12-18-30(22-28)38(5,6)34-24-42(36(40-34)35(41)39-33)32-20-10-8-14-26(32)2;1-35(2)27-15-11-13-25(21-27)26-14-12-16-28(22-26)36(3,4)32-24-40(30-19-9-6-10-20-30)34(38-32)33-37-31(35)23-39(33)29-17-7-5-8-18-29;1-29(2)23-15-31-25(35-23)26-32-16-24(36-26)30(3,4)28-34-22(18-38(28)20-13-9-6-10-14-20)21-17-37(27(29)33-21)19-11-7-5-8-12-19;1-25(2)19-11-7-9-17(13-19)18-10-8-12-20(14-18)26(3,4)22-16-30(6)24(28-22)23-27-21(25)15-29(23)5;1-23(2)17-9-5-7-15(11-17)16-8-6-10-18(12-16)24(3,4)20-14-28-22(26-20)21-25-19(23)13-27-21;;;;;/h7-20,23-24H,1-6H3;5-20,23-24H,1-4H3;5-18H,1-4H3;7-12,15-16H,1-6H3;5-10,13-14H,1-4H3;;;;;/q5*-2;5*+2 |
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| InChIKey | WTGSADCXFBCXDF-UHFFFAOYSA-N |
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| XLogP | 32.20 |
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| TPSA | 248.60 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 | 183 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 3302.32 |
| LogP ≤ 5 | 32.20 |
| 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 159591589?
The IUPAC name of CID 159591589 (CID 159591589) is not available.
What is the SMILES notation for CID 159591589?
The canonical SMILES for CID 159591589 is CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2cn(-c3ccccc3)c(n2)-c2nc1cn2-c1ccccc1.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2coc(n2)-c2nc1co2.CC1(C)c2cnc([n-]2)-c2ncc([n-]2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cn(-c3ccccc3)c1n2.Cc1ccccc1-n1cc2nc1-c1nc(cn1-c1ccccc1C)C(C)(C)c1[c-]c(ccc1)-c1[c-]c(ccc1)C2(C)C.Cn1cc2nc1-c1nc(cn1C)C(C)(C)c1[c-]c(ccc1)-c1[c-]c(ccc1)C2(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 159591589?
The InChIKey is WTGSADCXFBCXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4.C36H30N4.C30H26N8.C26H26N4.C24H20N2O2.5Pt/c1-25-13-7-9-19-31(25)41-23-33-37(3,4)29-17-11-15-27(21-29)28-16-12-18-30(22-28)38(5,6)34-24-42(36(40-34)35(41)39-33)32-20-10-8-14-26(32)2;1-35(2)27-15-11-13-25(21-27)26-14-12-16-28(22-26)36(3,4)32-24-40(30-19-9-6-10-20-30)34(38-32)33-37-31(35)23-39(33)29-17-7-5-8-18-29;1-29(2)23-15-31-25(35-23)26-32-16-24(36-26)30(3,4)28-34-22(18-38(28)20-13-9-6-10-14-20)21-17-37(27(29)33-21)19-11-7-5-8-12-19;1-25(2)19-11-7-9-17(13-19)18-10-8-12-20(14-18)26(3,4)22-16-30(6)24(28-22)23-27-21(25)15-29(23)5;1-23(2)17-9-5-7-15(11-17)16-8-6-10-18(12-16)24(3,4)20-14-28-22(26-20)21-25-19(23)13-27-21;;;;;/h7-20,23-24H,1-6H3;5-20,23-24H,1-4H3;5-18H,1-4H3;7-12,15-16H,1-6H3;5-10,13-14H,1-4H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 159591589?
CID 159591589 has a molecular weight of 3302.32 g/mol, XLogP of 32.20, 6 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159591589 is sourced from PubChem (CID 159591589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).