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

C72H58ClF3Ir5N7O4-5 — CID 158773716

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

3-chloro-6-phenylpyridazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;bis(3-methyl-2-phenylpyridine);2-phenyl-5-(trifluoromethyl)pyridine (PubChem CID 158773716) has the molecular formula C72H58ClF3Ir5N7O4-5 and a molecular weight of 2138.83 g/mol. Its IUPAC name is 3-chloro-6-phenylpyridazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;bis(3-methyl-2-phenylpyridine);2-phenyl-5-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 3-chloro-6-phenylpyridazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;bis(3-methyl-2-phenylpyridine);2-phenyl-5-(trifluoromethyl)pyridine
• PubChem CID: 158773716
• Molecular Formula: C72H58ClF3Ir5N7O4-5
• Molecular Weight: 2138.83 g/mol
• Exact Mass: 2141.24
• IUPAC Name: 3-chloro-6-phenylpyridazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;bis(3-methyl-2-phenylpyridine);2-phenyl-5-(trifluoromethyl)pyridine
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[C-]#[N+]c1ccnc(-c2[c-]ccc3ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C16H9N2.C12H7F3N.2C12H10N.C10H6ClN2.2C5H8O2.5Ir/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)10-6-7-11(16-8-10)9-4-2-1-3-5-9;2*1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;2*1-4(6)3-5(2)7;;;;;/h2-7,9-11H;1-4,6-8H;2*2-7,9H,1H3;1-4,6-7H;2*3,6H,1-2H3;;;;;/q5*-1
• InChIKey: WDVVAJDBJCXOMN-UHFFFAOYSA-N
• XLogP: 18.19
• TPSA: 156.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2138.83
LogP ≤ 5	18.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-chloro-6-phenylpyridazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;bis(3-methyl-2-phenylpyridine);2-phenyl-5-(trifluoromethyl)pyridine (CID 158773716) is 3-chloro-6-phenylpyridazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;bis(3-methyl-2-phenylpyridine);2-phenyl-5-(trifluoromethyl)pyridine.

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

The canonical SMILES for 3-chloro-6-phenylpyridazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;bis(3-methyl-2-phenylpyridine);2-phenyl-5-(trifluoromethyl)pyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[C-]#[N+]c1ccnc(-c2[c-]ccc3ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].

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

The InChIKey is WDVVAJDBJCXOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N2.C12H7F3N.2C12H10N.C10H6ClN2.2C5H8O2.5Ir/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)10-6-7-11(16-8-10)9-4-2-1-3-5-9;2*1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;2*1-4(6)3-5(2)7;;;;;/h2-7,9-11H;1-4,6-8H;2*2-7,9H,1H3;1-4,6-7H;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;.

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

3-chloro-6-phenylpyridazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;bis(3-methyl-2-phenylpyridine);2-phenyl-5-(trifluoromethyl)pyridine has a molecular weight of 2138.83 g/mol, XLogP of 18.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-phenylpyridazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;bis(3-methyl-2-phenylpyridine);2-phenyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 158773716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).