CID 158094398
C239H177F6Ir8N18O10-13 — CID 158094398
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.Cc1cnc2c3[c-]cccc3c3ccccc3c2n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1-c1nccc2ccccc12.[c-]1c(-c2ccccn2)cccc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C26H17N2.C20H13N2.2C19H14NO2.C19H12N.3C18H13FN.C17H11N2.2C15H10N.C11H8N.C9H5F3N3.3C5H8O2.8Ir/c1-2-8-19(9-3-1)21-16-22(25-12-6-7-14-27-25)18-23(17-21)26-24-11-5-4-10-20(24)13-15-28-26;1-2-9-18-15(6-1)11-13-22-20(18)17-8-5-7-16(14-17)19-10-3-4-12-21-19;2*1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;3*1-4(6)3-5(2)7;;;;;;;;/h1-17H;1-13H;2*2-5,7-12H,1H3,(H,21,22);1-8,10-13H;3*3-5,7-10H,1-2H3;2-7,9-10H,1H3;1-8,10-11H;1-7,9-11H;1-6,8-9H;1-5H;3*3,6H,1-2H3;;;;;;;;/q13*-1;;;;;;;;;;;
InChIKeyMZXHMYUENOVZCQ-UHFFFAOYSA-N
MW5112.89 g/mol
LogP57.14
Rot. Bonds19
About CID 158094398
CID 158094398 (PubChem CID 158094398) has the molecular formula C239H177F6Ir8N18O10-13 and a molecular weight of 5112.89 g/mol.
Molecular Properties
| Compound Name | CID 158094398 |
|---|---|
| PubChem CID | 158094398 |
| Molecular Formula | C239H177F6Ir8N18O10-13 |
| Molecular Weight | 5112.89 g/mol |
| Exact Mass | 5116.09 |
| IUPAC Name | — |
| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.Cc1cnc2c3[c-]cccc3c3ccccc3c2n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1-c1nccc2ccccc12.[c-]1c(-c2ccccn2)cccc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12 |
| InChI | InChI=1S/C26H17N2.C20H13N2.2C19H14NO2.C19H12N.3C18H13FN.C17H11N2.2C15H10N.C11H8N.C9H5F3N3.3C5H8O2.8Ir/c1-2-8-19(9-3-1)21-16-22(25-12-6-7-14-27-25)18-23(17-21)26-24-11-5-4-10-20(24)13-15-28-26;1-2-9-18-15(6-1)11-13-22-20(18)17-8-5-7-16(14-17)19-10-3-4-12-21-19;2*1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;3*1-4(6)3-5(2)7;;;;;;;;/h1-17H;1-13H;2*2-5,7-12H,1H3,(H,21,22);1-8,10-13H;3*3-5,7-10H,1-2H3;2-7,9-10H,1H3;1-8,10-11H;1-7,9-11H;1-6,8-9H;1-5H;3*3,6H,1-2H3;;;;;;;;/q13*-1;;;;;;;;;;; |
| InChIKey | MZXHMYUENOVZCQ-UHFFFAOYSA-N |
| XLogP | 57.14 |
| TPSA | 419.73 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 281 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5112.89 |
| LogP ≤ 5 | 57.14 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of CID 158094398?
The IUPAC name of CID 158094398 (CID 158094398) is not available.
What is the SMILES notation for CID 158094398?
The canonical SMILES for CID 158094398 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.Cc1cnc2c3[c-]cccc3c3ccccc3c2n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1-c1nccc2ccccc12.[c-]1c(-c2ccccn2)cccc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 158094398?
The InChIKey is MZXHMYUENOVZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N2.C20H13N2.2C19H14NO2.C19H12N.3C18H13FN.C17H11N2.2C15H10N.C11H8N.C9H5F3N3.3C5H8O2.8Ir/c1-2-8-19(9-3-1)21-16-22(25-12-6-7-14-27-25)18-23(17-21)26-24-11-5-4-10-20(24)13-15-28-26;1-2-9-18-15(6-1)11-13-22-20(18)17-8-5-7-16(14-17)19-10-3-4-12-21-19;2*1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;3*1-4(6)3-5(2)7;;;;;;;;/h1-17H;1-13H;2*2-5,7-12H,1H3,(H,21,22);1-8,10-13H;3*3-5,7-10H,1-2H3;2-7,9-10H,1H3;1-8,10-11H;1-7,9-11H;1-6,8-9H;1-5H;3*3,6H,1-2H3;;;;;;;;/q13*-1;;;;;;;;;;;.
What are the key properties of CID 158094398?
CID 158094398 has a molecular weight of 5112.89 g/mol, XLogP of 57.14, 19 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158094398 is sourced from PubChem (CID 158094398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158094398 — identifiers, structure, computed properties (public domain)
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