About CID 158990938
CID 158990938 (PubChem CID 158990938) has the molecular formula C151H115AlF6N11O2Pt
and a molecular weight of 2451.70 g/mol.
Molecular Properties
| Compound Name | CID 158990938 |
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| PubChem CID | 158990938 |
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| Molecular Formula | C151H115AlF6N11O2Pt |
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| Molecular Weight | 2451.70 g/mol |
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| Exact Mass | 2449.86 |
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| IUPAC Name | — |
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| SMILES | CC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[Pt+2].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(C23CC4(c5ccccc5)CC(c5ccccc5)(C2)CC(c2ccccc2)(C3)C4)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1 |
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| InChI | InChI=1S/C44H32N2.C34H32.C30H20N2.C21H14F6N6.C12H10O.C10H9NO.Al.Pt/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-5-13-27(14-6-1)31-21-32(28-15-7-2-8-16-28)24-33(22-31,29-17-9-3-10-18-29)26-34(23-31,25-32)30-19-11-4-12-20-30;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-19(2,13-5-3-7-17(28-13)32-11-9-15(30-32)20(22,23)24)14-6-4-8-18(29-14)33-12-10-16(31-33)21(25,26)27;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;/h1-32H;1-20H,21-26H2;1-20H;3-10H,1-2H3;1-9,13H;2-6,12H,1H3;;/q;;;-2;;;2*+2/p-2 |
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| InChIKey | ZLDZLZAGGCSCEC-UHFFFAOYSA-L |
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| XLogP | 38.61 |
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| TPSA | 109.11 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 172 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2451.70 |
| LogP ≤ 5 | 38.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
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 158990938?
The IUPAC name of CID 158990938 (CID 158990938) is not available.
What is the SMILES notation for CID 158990938?
The canonical SMILES for CID 158990938 is CC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[Pt+2].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(C23CC4(c5ccccc5)CC(c5ccccc5)(C2)CC(c2ccccc2)(C3)C4)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of CID 158990938?
The InChIKey is ZLDZLZAGGCSCEC-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H32N2.C34H32.C30H20N2.C21H14F6N6.C12H10O.C10H9NO.Al.Pt/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-5-13-27(14-6-1)31-21-32(28-15-7-2-8-16-28)24-33(22-31,29-17-9-3-10-18-29)26-34(23-31,25-32)30-19-11-4-12-20-30;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-19(2,13-5-3-7-17(28-13)32-11-9-15(30-32)20(22,23)24)14-6-4-8-18(29-14)33-12-10-16(31-33)21(25,26)27;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;/h1-32H;1-20H,21-26H2;1-20H;3-10H,1-2H3;1-9,13H;2-6,12H,1H3;;/q;;;-2;;;2*+2/p-2.
What are the key properties of CID 158990938?
CID 158990938 has a molecular weight of 2451.70 g/mol, XLogP of 38.61, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158990938 is sourced from PubChem (CID 158990938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).