About tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 162095923) has the molecular formula C106H86F3Ir6N7O8S2-6
and a molecular weight of 2860.32 g/mol. Its IUPAC name is tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
Molecular Properties
| Compound Name | tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine |
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| PubChem CID | 162095923 |
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| Molecular Formula | C106H86F3Ir6N7O8S2-6 |
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| Molecular Weight | 2860.32 g/mol |
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| Exact Mass | 2863.37 |
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| IUPAC Name | tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine |
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| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1cc2ccccc2cn1.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12 |
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| InChI | InChI=1S/2C19H12N.C14H9N2.C13H8NS.C12H7F3N.C9H6NS.4C5H8O2.6Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-2-6-15-11-17(10-9-14(15)5-1)19-12-16-7-3-4-8-18(16)13-20-19;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;1-2-6-10-8(4-1)9-5-3-7-11-9;4*1-4(6)3-5(2)7;;;;;;/h2*1-9,11-13H;1-5,7-10H;1-5,7-9H;1-4,6-8H;1-4,6-7H;4*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;; |
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| InChIKey | ORUREXJXSGZZEU-UHFFFAOYSA-N |
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| XLogP | 26.88 |
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| TPSA | 239.43 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 132 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 2860.32 |
| LogP ≤ 5 | 26.88 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine with MolForge
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Frequently Asked Questions
What is the IUPAC name of tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 162095923) is tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1cc2ccccc2cn1.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12.
What is the InChIKey of tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is ORUREXJXSGZZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12N.C14H9N2.C13H8NS.C12H7F3N.C9H6NS.4C5H8O2.6Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-2-6-15-11-17(10-9-14(15)5-1)19-12-16-7-3-4-8-18(16)13-20-19;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;1-2-6-10-8(4-1)9-5-3-7-11-9;4*1-4(6)3-5(2)7;;;;;;/h2*1-9,11-13H;1-5,7-10H;1-5,7-9H;1-4,6-8H;1-4,6-7H;4*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;.
What are the key properties of tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 2860.32 g/mol, XLogP of 26.88, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 162095923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).