1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid

C85H71Ir3N10O8-3 — CID 158993133

IUPAC1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid
SMILESCC(O)CC(C)O.COC(O)CC(O)OC.N#Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.N#Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.N#Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C23H14N3.C6H5NO2.C5H12O4.C5H12O2.3Ir/c3*24-15-17-11-13-18(14-12-17)21-16-25-22(19-7-3-1-4-8-19)23(26-21)20-9-5-2-6-10-20;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;1-4(6)3-5(2)7;;;/h3*1-7,9-14,16H;1-4H,(H,8,9);4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;;;/q3*-1;;;;;;
InChIKeyNDJIUBZBDQJZER-UHFFFAOYSA-N
MW1937.22 g/mol
LogP15.66
Rot. Bonds16

About 1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid

1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid (PubChem CID 158993133) has the molecular formula C85H71Ir3N10O8-3 and a molecular weight of 1937.22 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid
PubChem CID158993133
Molecular FormulaC85H71Ir3N10O8-3
Molecular Weight1937.22 g/mol
Exact Mass1938.44
IUPAC Name1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid
SMILESCC(O)CC(C)O.COC(O)CC(O)OC.N#Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.N#Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.N#Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C23H14N3.C6H5NO2.C5H12O4.C5H12O2.3Ir/c3*24-15-17-11-13-18(14-12-17)21-16-25-22(19-7-3-1-4-8-19)23(26-21)20-9-5-2-6-10-20;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;1-4(6)3-5(2)7;;;/h3*1-7,9-14,16H;1-4H,(H,8,9);4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;;;/q3*-1;;;;;;
InChIKeyNDJIUBZBDQJZER-UHFFFAOYSA-N
XLogP15.66
TPSA298.28 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001937.22
LogP ≤ 515.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid?
The IUPAC name of 1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid (CID 158993133) is 1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid.
What is the SMILES notation for 1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid?
The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid is CC(O)CC(C)O.COC(O)CC(O)OC.N#Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.N#Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.N#Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].
What is the InChIKey of 1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid?
The InChIKey is NDJIUBZBDQJZER-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H14N3.C6H5NO2.C5H12O4.C5H12O2.3Ir/c3*24-15-17-11-13-18(14-12-17)21-16-25-22(19-7-3-1-4-8-19)23(26-21)20-9-5-2-6-10-20;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;1-4(6)3-5(2)7;;;/h3*1-7,9-14,16H;1-4H,(H,8,9);4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of 1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid?
1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid has a molecular weight of 1937.22 g/mol, XLogP of 15.66, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypropane-1,3-diol;tris(iridium);pentane-2,4-diol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyridine-2-carboxylic acid is sourced from PubChem (CID 158993133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).