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

C90H105F7Ir4N14O7-6 — CID 159134242

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

1,3-dimethoxypropane-1,3-diol;tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 159134242) has the molecular formula C90H105F7Ir4N14O7-6 and a molecular weight of 2396.77 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 159134242
• Molecular Formula: C90H105F7Ir4N14O7-6
• Molecular Weight: 2396.77 g/mol
• Exact Mass: 2398.67
• IUPAC Name: 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;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.CC(C)c1cnc(-c2[c-]cc(F)cc2)c(C(C)C)n1.CC(C)c1cnc(-c2[c-]cc(F)cc2)c(C(C)C)n1.CC(C)c1cnc(-c2[c-]cc(F)cc2)c(C(C)C)n1.CC(C)c1cnc(-c2[c-]cc(F)cc2)c(C(C)C)n1.COC(O)CC(O)OC.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.O=C(O)C1CCC[N-]1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/4C16H18FN2.C8H4F3N4.C8H9NO.C5H8NO2.C5H12O4.4Ir/c4*1-10(2)14-9-18-16(15(19-14)11(3)4)12-5-7-13(17)8-6-12;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;1-8-4(6)3-5(7)9-2;;;;/h4*5,7-11H,1-4H3;1-4H;2-6,10H,1H3;4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;;;;/q5*-1;;-1;;;;;/b;;;;;9-6+
• InChIKey: LUKVZYXMAKBPPW-GNKJPTCYSA-N
• XLogP: 20.18
• TPSA: 298.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2396.77
LogP ≤ 5	20.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 159134242) is 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;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 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;pyrrolidin-1-ide-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;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.CC(C)c1cnc(-c2[c-]cc(F)cc2)c(C(C)C)n1.CC(C)c1cnc(-c2[c-]cc(F)cc2)c(C(C)C)n1.CC(C)c1cnc(-c2[c-]cc(F)cc2)c(C(C)C)n1.CC(C)c1cnc(-c2[c-]cc(F)cc2)c(C(C)C)n1.COC(O)CC(O)OC.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.O=C(O)C1CCC[N-]1.[Ir].[Ir].[Ir].[Ir].

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

The InChIKey is LUKVZYXMAKBPPW-GNKJPTCYSA-N. The full InChI is InChI=1S/4C16H18FN2.C8H4F3N4.C8H9NO.C5H8NO2.C5H12O4.4Ir/c4*1-10(2)14-9-18-16(15(19-14)11(3)4)12-5-7-13(17)8-6-12;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;1-8-4(6)3-5(7)9-2;;;;/h4*5,7-11H,1-4H3;1-4H;2-6,10H,1H3;4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;;;;/q5*-1;;-1;;;;;/b;;;;;9-6+;;;;;;.

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

1,3-dimethoxypropane-1,3-diol;tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;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 2396.77 g/mol, XLogP of 20.18, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethoxypropane-1,3-diol;tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;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 159134242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).