pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid

C111H111Ir5N12O11-5 — CID 161441971

IUPACpentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid
SMILESC.C/N=C/c1ccccc1O.CC(O)CC(C)O.COC(O)CC(O)O.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.O=C(O)c1ccccn1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/5C16H13N2.C8H9NO.C7H6O2.C6H5NO2.C5H12O2.C4H10O4.CH4.5Ir/c5*1-11-10-17-16(12(2)18-11)15-9-5-7-13-6-3-4-8-14(13)15;1-9-6-7-4-2-3-5-8(7)10;8-5-6-3-1-2-4-7(6)9;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;1-8-4(7)2-3(5)6;;;;;;/h5*3-8,10H,1-2H3;2-6,10H,1H3;1-5,9H;1-4H,(H,8,9);4-7H,3H2,1-2H3;3-7H,2H2,1H3;1H4;;;;;/q5*-1;;;;;;;;;;;/b;;;;;9-6+;;;;;;;;;;
InChIKeyVVESYXWCRZIJRN-MPGSFMAESA-N
MW2750.27 g/mol
LogP21.41
Rot. Bonds13

About pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid

pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid (PubChem CID 161441971) has the molecular formula C111H111Ir5N12O11-5 and a molecular weight of 2750.27 g/mol. Its IUPAC name is pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid.

Molecular Properties

Compound Namepentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid
PubChem CID161441971
Molecular FormulaC111H111Ir5N12O11-5
Molecular Weight2750.27 g/mol
Exact Mass2752.67
IUPAC Namepentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid
SMILESC.C/N=C/c1ccccc1O.CC(O)CC(C)O.COC(O)CC(O)O.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.O=C(O)c1ccccn1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/5C16H13N2.C8H9NO.C7H6O2.C6H5NO2.C5H12O2.C4H10O4.CH4.5Ir/c5*1-11-10-17-16(12(2)18-11)15-9-5-7-13-6-3-4-8-14(13)15;1-9-6-7-4-2-3-5-8(7)10;8-5-6-3-1-2-4-7(6)9;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;1-8-4(7)2-3(5)6;;;;;;/h5*3-8,10H,1-2H3;2-6,10H,1H3;1-5,9H;1-4H,(H,8,9);4-7H,3H2,1-2H3;3-7H,2H2,1H3;1H4;;;;;/q5*-1;;;;;;;;;;;/b;;;;;9-6+;;;;;;;;;;
InChIKeyVVESYXWCRZIJRN-MPGSFMAESA-N
XLogP21.41
TPSA359.36 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002750.27
LogP ≤ 521.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

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 pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid?
The IUPAC name of pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid (CID 161441971) is pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid.
What is the SMILES notation for pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid?
The canonical SMILES for pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid is C.C/N=C/c1ccccc1O.CC(O)CC(C)O.COC(O)CC(O)O.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.O=C(O)c1ccccn1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid?
The InChIKey is VVESYXWCRZIJRN-MPGSFMAESA-N. The full InChI is InChI=1S/5C16H13N2.C8H9NO.C7H6O2.C6H5NO2.C5H12O2.C4H10O4.CH4.5Ir/c5*1-11-10-17-16(12(2)18-11)15-9-5-7-13-6-3-4-8-14(13)15;1-9-6-7-4-2-3-5-8(7)10;8-5-6-3-1-2-4-7(6)9;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;1-8-4(7)2-3(5)6;;;;;;/h5*3-8,10H,1-2H3;2-6,10H,1H3;1-5,9H;1-4H,(H,8,9);4-7H,3H2,1-2H3;3-7H,2H2,1H3;1H4;;;;;/q5*-1;;;;;;;;;;;/b;;;;;9-6+;;;;;;;;;;.
What are the key properties of pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid?
pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid has a molecular weight of 2750.27 g/mol, XLogP of 21.41, 13 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);methane;3-methoxypropane-1,1,3-triol;2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid is sourced from PubChem (CID 161441971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).