About CID 158276130
CID 158276130 (PubChem CID 158276130) has the molecular formula C145H128F5N35Pt5
and a molecular weight of 3433.26 g/mol.
Molecular Properties
| Compound Name | CID 158276130 |
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| PubChem CID | 158276130 |
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| Molecular Formula | C145H128F5N35Pt5 |
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| Molecular Weight | 3433.26 g/mol |
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| Exact Mass | 3430.94 |
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| IUPAC Name | — |
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| SMILES | CC1(C)c2cccc(n2)-n2[c-]c(nc2F)-c2ccccc2-c2[c-]n(c(F)n2)-c2cccc1n2.CCc1nc[c-]n1-c1cc(C(C)(C)C)cc(C(C)(C)c2cc(C(C)(C)C)cc(-n3[c-]cnc3CC)n2)n1.Cc1nc2[c-]n1-c1cccc(n1)C(C)(C)c1cc(N(C)C)cc(n1)-n1[c-]c(nc1C(F)(F)F)C(C)(C)C2(C)C.[2H]c1[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]c([2H])nc4[N+]#[C-])n3)n2)c(C#N)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1cnc(-c2ccncc2)n1-c1cccc(C(c2ccccc2)(c2ccccc2)c2cccc(-n3[c-]cnc3-c3ccncc3)n2)n1 |
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| InChI | InChI=1S/C39H26N8.C31H40N6.C29H32F3N7.C25H16F2N6.C21H14N8.5Pt/c1-3-9-31(10-4-1)39(32-11-5-2-6-12-32,33-13-7-15-35(44-33)46-27-25-42-37(46)29-17-21-40-22-18-29)34-14-8-16-36(45-34)47-28-26-43-38(47)30-19-23-41-24-20-30;1-11-25-32-13-15-36(25)27-19-21(29(3,4)5)17-23(34-27)31(9,10)24-18-22(30(6,7)8)20-28(35-24)37-16-14-33-26(37)12-2;1-17-33-21-15-38(17)23-12-10-11-19(34-23)26(2,3)20-13-18(37(8)9)14-24(35-20)39-16-22(28(6,7)27(21,4)5)36-25(39)29(30,31)32;1-25(2)19-9-5-11-21(30-19)32-13-17(28-23(32)26)15-7-3-4-8-16(15)18-14-33(24(27)29-18)22-12-6-10-20(25)31-22;1-21(2,15-6-4-8-17(26-15)28-12-10-24-19(28)14-22)16-7-5-9-18(27-16)29-13-11-25-20(29)23-3;;;;;/h1-26H;13-14,17-20H,11-12H2,1-10H3;10-14H,1-9H3;3-12H,1-2H3;4-11H,1-2H3;;;;;/q5*-2;5*+2/i;;;;10D,11D;;;;; |
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| InChIKey | OLZJRTLMATVSDH-KMNHZHLXSA-N |
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| XLogP | 27.07 |
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| TPSA | 364.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 34 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 190 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3433.26 |
| LogP ≤ 5 | 27.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 34 |
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 158276130?
The IUPAC name of CID 158276130 (CID 158276130) is not available.
What is the SMILES notation for CID 158276130?
The canonical SMILES for CID 158276130 is CC1(C)c2cccc(n2)-n2[c-]c(nc2F)-c2ccccc2-c2[c-]n(c(F)n2)-c2cccc1n2.CCc1nc[c-]n1-c1cc(C(C)(C)C)cc(C(C)(C)c2cc(C(C)(C)C)cc(-n3[c-]cnc3CC)n2)n1.Cc1nc2[c-]n1-c1cccc(n1)C(C)(C)c1cc(N(C)C)cc(n1)-n1[c-]c(nc1C(F)(F)F)C(C)(C)C2(C)C.[2H]c1[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]c([2H])nc4[N+]#[C-])n3)n2)c(C#N)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1cnc(-c2ccncc2)n1-c1cccc(C(c2ccccc2)(c2ccccc2)c2cccc(-n3[c-]cnc3-c3ccncc3)n2)n1.
What is the InChIKey of CID 158276130?
The InChIKey is OLZJRTLMATVSDH-KMNHZHLXSA-N. The full InChI is InChI=1S/C39H26N8.C31H40N6.C29H32F3N7.C25H16F2N6.C21H14N8.5Pt/c1-3-9-31(10-4-1)39(32-11-5-2-6-12-32,33-13-7-15-35(44-33)46-27-25-42-37(46)29-17-21-40-22-18-29)34-14-8-16-36(45-34)47-28-26-43-38(47)30-19-23-41-24-20-30;1-11-25-32-13-15-36(25)27-19-21(29(3,4)5)17-23(34-27)31(9,10)24-18-22(30(6,7)8)20-28(35-24)37-16-14-33-26(37)12-2;1-17-33-21-15-38(17)23-12-10-11-19(34-23)26(2,3)20-13-18(37(8)9)14-24(35-20)39-16-22(28(6,7)27(21,4)5)36-25(39)29(30,31)32;1-25(2)19-9-5-11-21(30-19)32-13-17(28-23(32)26)15-7-3-4-8-16(15)18-14-33(24(27)29-18)22-12-6-10-20(25)31-22;1-21(2,15-6-4-8-17(26-15)28-12-10-24-19(28)14-22)16-7-5-9-18(27-16)29-13-11-25-20(29)23-3;;;;;/h1-26H;13-14,17-20H,11-12H2,1-10H3;10-14H,1-9H3;3-12H,1-2H3;4-11H,1-2H3;;;;;/q5*-2;5*+2/i;;;;10D,11D;;;;;.
What are the key properties of CID 158276130?
CID 158276130 has a molecular weight of 3433.26 g/mol, XLogP of 27.07, 19 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158276130 is sourced from PubChem (CID 158276130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).