bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine

C75H59Cl2F6Ir5N8O6-5 — CID 159264711

About bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine

bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine (PubChem CID 159264711) has the molecular formula C75H59Cl2F6Ir5N8O6-5 and a molecular weight of 2314.33 g/mol. Its IUPAC name is bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine
• PubChem CID: 159264711
• Molecular Formula: C75H59Cl2F6Ir5N8O6-5
• Molecular Weight: 2314.33 g/mol
• Exact Mass: 2316.20
• IUPAC Name: bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Clc1ccc(-c2[c-]cccc2)nn1.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1cccnc1-c1[c-]cccc1.[C-]#[N+]c1ccnc(-c2[c-]ccc3ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C16H9N2.2C12H7F3N.2C10H6ClN2.3C5H8O2.5Ir/c1-17-13-9-10-18-16(11-13)15-8-4-6-12-5-2-3-7-14(12)15;13-12(14,15)10-7-4-8-16-11(10)9-5-2-1-3-6-9;13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;2*11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;3*1-4(6)3-5(2)7;;;;;/h2-7,9-11H;1-5,7-8H;1-4,6-8H;2*1-4,6-7H;3*3,6H,1-2H3;;;;;/q5*-1
• InChIKey: UHURMLYIJSVORD-UHFFFAOYSA-N
• XLogP: 19.68
• TPSA: 206.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2314.33
LogP ≤ 5	19.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine?

The IUPAC name of bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine (CID 159264711) is bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine.

What is the SMILES notation for bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine?

The canonical SMILES for bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Clc1ccc(-c2[c-]cccc2)nn1.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1cccnc1-c1[c-]cccc1.[C-]#[N+]c1ccnc(-c2[c-]ccc3ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine?

The InChIKey is UHURMLYIJSVORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N2.2C12H7F3N.2C10H6ClN2.3C5H8O2.5Ir/c1-17-13-9-10-18-16(11-13)15-8-4-6-12-5-2-3-7-14(12)15;13-12(14,15)10-7-4-8-16-11(10)9-5-2-1-3-6-9;13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;2*11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;3*1-4(6)3-5(2)7;;;;;/h2-7,9-11H;1-5,7-8H;1-4,6-8H;2*1-4,6-7H;3*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;.

What are the key properties of bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine?

bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine has a molecular weight of 2314.33 g/mol, XLogP of 19.68, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 159264711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).