tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C80H69F7Ir4N15O3-7 — CID 159571056

About tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 159571056) has the molecular formula C80H69F7Ir4N15O3-7 and a molecular weight of 2190.39 g/mol. Its IUPAC name is tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 159571056
• Molecular Formula: C80H69F7Ir4N15O3-7
• Molecular Weight: 2190.39 g/mol
• Exact Mass: 2192.42
• IUPAC Name: tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: C/N=C/c1ccccc1O.Cc1cnc(-c2[c-]cc(F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(C)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.O=C(O)C1CCC[N-]1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/4C12H10FN2.C11H8N.C8H4F3N4.C8H9NO.C5H8NO2.4Ir/c4*1-8-7-14-12(9(2)15-8)10-3-5-11(13)6-4-10;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;7-5(8)4-2-1-3-6-4;;;;/h4*3,5-7H,1-2H3;1-6,8-9H;1-4H;2-6,10H,1H3;4H,1-3H2,(H,7,8);;;;/q6*-1;;-1;;;;/b;;;;;;9-6+
• InChIKey: QZOWXQPRFZUXGH-YBANUOKKSA-N
• XLogP: 16.90
• TPSA: 252.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2190.39
LogP ≤ 5	16.90
H-Bond Donors ≤ 5	2
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 tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 159571056) is tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is C/N=C/c1ccccc1O.Cc1cnc(-c2[c-]cc(F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(C)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.O=C(O)C1CCC[N-]1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is QZOWXQPRFZUXGH-YBANUOKKSA-N. The full InChI is InChI=1S/4C12H10FN2.C11H8N.C8H4F3N4.C8H9NO.C5H8NO2.4Ir/c4*1-8-7-14-12(9(2)15-8)10-3-5-11(13)6-4-10;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;7-5(8)4-2-1-3-6-4;;;;/h4*3,5-7H,1-2H3;1-6,8-9H;1-4H;2-6,10H,1H3;4H,1-3H2,(H,7,8);;;;/q6*-1;;-1;;;;/b;;;;;;9-6+;;;;;.

What are the key properties of tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2190.39 g/mol, XLogP of 16.90, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 159571056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).