1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid

C85H92Ir5N12O11-6 — CID 159148422

IUPAC1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid
SMILESC/N=C/c1ccccc1O.CC(O)CC(C)O.COC(O)CC(O)OC.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.O=C(O)C1CCC[N-]1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/5C11H9N2.C8H9NO.C7H6O2.C5H8NO2.C5H12O4.C5H12O2.5Ir/c5*1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;1-9-6-7-4-2-3-5-8(7)10;8-5-6-3-1-2-4-7(6)9;7-5(8)4-2-1-3-6-4;1-8-4(6)3-5(7)9-2;1-4(6)3-5(2)7;;;;;/h5*2-5,7-8H,1H3;2-6,10H,1H3;1-5,9H;4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;;;;;/q5*-1;;;-1;;;;;;;/b;;;;;9-6+;;;;;;;;;
InChIKeyXVFZBRMUQOFLIH-ABGJXOQZSA-N
MW2418.83 g/mol
LogP13.95
Rot. Bonds14

About 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid

1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid (PubChem CID 159148422) has the molecular formula C85H92Ir5N12O11-6 and a molecular weight of 2418.83 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid
PubChem CID159148422
Molecular FormulaC85H92Ir5N12O11-6
Molecular Weight2418.83 g/mol
Exact Mass2421.52
IUPAC Name1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid
SMILESC/N=C/c1ccccc1O.CC(O)CC(C)O.COC(O)CC(O)OC.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.O=C(O)C1CCC[N-]1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/5C11H9N2.C8H9NO.C7H6O2.C5H8NO2.C5H12O4.C5H12O2.5Ir/c5*1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;1-9-6-7-4-2-3-5-8(7)10;8-5-6-3-1-2-4-7(6)9;7-5(8)4-2-1-3-6-4;1-8-4(6)3-5(7)9-2;1-4(6)3-5(2)7;;;;;/h5*2-5,7-8H,1H3;2-6,10H,1H3;1-5,9H;4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;;;;;/q5*-1;;;-1;;;;;;;/b;;;;;9-6+;;;;;;;;;
InChIKeyXVFZBRMUQOFLIH-ABGJXOQZSA-N
XLogP13.95
TPSA349.57 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002418.83
LogP ≤ 513.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid?
The IUPAC name of 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid (CID 159148422) is 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid.
What is the SMILES notation for 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid?
The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid is C/N=C/c1ccccc1O.CC(O)CC(C)O.COC(O)CC(O)OC.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.Cc1nccnc1-c1[c-]cccc1.O=C(O)C1CCC[N-]1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid?
The InChIKey is XVFZBRMUQOFLIH-ABGJXOQZSA-N. The full InChI is InChI=1S/5C11H9N2.C8H9NO.C7H6O2.C5H8NO2.C5H12O4.C5H12O2.5Ir/c5*1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;1-9-6-7-4-2-3-5-8(7)10;8-5-6-3-1-2-4-7(6)9;7-5(8)4-2-1-3-6-4;1-8-4(6)3-5(7)9-2;1-4(6)3-5(2)7;;;;;/h5*2-5,7-8H,1H3;2-6,10H,1H3;1-5,9H;4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;;;;;/q5*-1;;;-1;;;;;;;/b;;;;;9-6+;;;;;;;;;.
What are the key properties of 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid?
1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid has a molecular weight of 2418.83 g/mol, XLogP of 13.95, 14 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(2-methyl-3-phenylpyrazine);pentane-2,4-diol;pyrrolidin-1-ide-2-carboxylic acid is sourced from PubChem (CID 159148422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).