tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C63H51F6Ir3N12O4-5 — CID 161106659

About tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 161106659) has the molecular formula C63H51F6Ir3N12O4-5 and a molecular weight of 1730.82 g/mol. Its IUPAC name is tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 161106659
• Molecular Formula: C63H51F6Ir3N12O4-5
• Molecular Weight: 1730.82 g/mol
• Exact Mass: 1732.30
• IUPAC Name: tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: C/N=C/c1ccccc1O.COc1nc(C)cnc1-c1[c-]cc(F)cc1.COc1nc(C)cnc1-c1[c-]cc(F)cc1.COc1nc(C)cnc1-c1[c-]cc(F)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/3C12H10FN2O.C11H8N.C8H4F3N4.C8H9NO.3Ir/c3*1-8-7-14-11(12(15-8)16-2)9-3-5-10(13)6-4-9;1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-9-6-7-4-2-3-5-8(7)10;;;/h3*3,5-7H,1-2H3;1-6,8-9H;1-4H;2-6,10H,1H3;;;/q5*-1;;;;/b;;;;;9-6+
• InChIKey: GIQJLTMWUXQICY-BCBRTKIYSA-N
• XLogP: 12.70
• TPSA: 203.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.82
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 161106659) is tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is C/N=C/c1ccccc1O.COc1nc(C)cnc1-c1[c-]cc(F)cc1.COc1nc(C)cnc1-c1[c-]cc(F)cc1.COc1nc(C)cnc1-c1[c-]cc(F)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is GIQJLTMWUXQICY-BCBRTKIYSA-N. The full InChI is InChI=1S/3C12H10FN2O.C11H8N.C8H4F3N4.C8H9NO.3Ir/c3*1-8-7-14-11(12(15-8)16-2)9-3-5-10(13)6-4-9;1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-9-6-7-4-2-3-5-8(7)10;;;/h3*3,5-7H,1-2H3;1-6,8-9H;1-4H;2-6,10H,1H3;;;/q5*-1;;;;/b;;;;;9-6+;;;.

What are the key properties of tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 1730.82 g/mol, XLogP of 12.70, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5-methylpyrazine);tris(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 161106659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).