About CID 159772110
CID 159772110 (PubChem CID 159772110) has the molecular formula C160H121F8Ir6N13-10
and a molecular weight of 3531.10 g/mol.
Molecular Properties
| Compound Name | CID 159772110 |
|---|
| PubChem CID | 159772110 |
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| Molecular Formula | C160H121F8Ir6N13-10 |
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| Molecular Weight | 3531.10 g/mol |
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| Exact Mass | 3533.76 |
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| IUPAC Name | — |
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| SMILES | CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1cccc(-c2[c-]cccc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1 |
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| InChI | InChI=1S/C25H21N2.5C18H13FN.C13H12N.C12H10N.C11H8N.C9H5F3N3.6Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;5*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;;;/h3-5,7-18H,1-2H3;5*3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;2-7,9H,1H3;1-6,8-9H;1-5H;;;;;;/q10*-1;;;;;; |
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| InChIKey | BVFUEHYMABXGGG-UHFFFAOYSA-N |
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| XLogP | 39.71 |
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| TPSA | 159.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 187 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3531.10 |
| LogP ≤ 5 | 39.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
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 159772110?
The IUPAC name of CID 159772110 (CID 159772110) is not available.
What is the SMILES notation for CID 159772110?
The canonical SMILES for CID 159772110 is CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1cccc(-c2[c-]cccc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 159772110?
The InChIKey is BVFUEHYMABXGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.5C18H13FN.C13H12N.C12H10N.C11H8N.C9H5F3N3.6Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;5*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;;;/h3-5,7-18H,1-2H3;5*3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;2-7,9H,1H3;1-6,8-9H;1-5H;;;;;;/q10*-1;;;;;;.
What are the key properties of CID 159772110?
CID 159772110 has a molecular weight of 3531.10 g/mol, XLogP of 39.71, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159772110 is sourced from PubChem (CID 159772110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).