2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid

C89H65Ir3N11O5-4 — CID 159817681

IUPAC2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid
SMILESC/N=C/c1ccccc1O.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)C1CCC[N-]1.O=Cc1ccccc1O.[Ir].[Ir].[Ir]
InChIInChI=1S/3C23H14N3.C8H9NO.C7H6O2.C5H8NO2.3Ir/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;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;;;/h3*1-7,9-14,16H;2-6,10H,1H3;1-5,9H;4H,1-3H2,(H,7,8);;;/q3*-1;;;-1;;;/b;;;9-6+;;;;;
InChIKeyFIIDSSSOFDLRIW-QNGFNZSCSA-N
MW1945.22 g/mol
LogP18.69
Rot. Bonds12

About 2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid

2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid (PubChem CID 159817681) has the molecular formula C89H65Ir3N11O5-4 and a molecular weight of 1945.22 g/mol. Its IUPAC name is 2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid.

Molecular Properties

Compound Name2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid
PubChem CID159817681
Molecular FormulaC89H65Ir3N11O5-4
Molecular Weight1945.22 g/mol
Exact Mass1946.41
IUPAC Name2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid
SMILESC/N=C/c1ccccc1O.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)C1CCC[N-]1.O=Cc1ccccc1O.[Ir].[Ir].[Ir]
InChIInChI=1S/3C23H14N3.C8H9NO.C7H6O2.C5H8NO2.3Ir/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;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;;;/h3*1-7,9-14,16H;2-6,10H,1H3;1-5,9H;4H,1-3H2,(H,7,8);;;/q3*-1;;;-1;;;/b;;;9-6+;;;;;
InChIKeyFIIDSSSOFDLRIW-QNGFNZSCSA-N
XLogP18.69
TPSA270.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001945.22
LogP ≤ 518.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid?
The IUPAC name of 2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid (CID 159817681) is 2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid.
What is the SMILES notation for 2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid?
The canonical SMILES for 2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid is C/N=C/c1ccccc1O.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)C1CCC[N-]1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].
What is the InChIKey of 2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid?
The InChIKey is FIIDSSSOFDLRIW-QNGFNZSCSA-N. The full InChI is InChI=1S/3C23H14N3.C8H9NO.C7H6O2.C5H8NO2.3Ir/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;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;;;/h3*1-7,9-14,16H;2-6,10H,1H3;1-5,9H;4H,1-3H2,(H,7,8);;;/q3*-1;;;-1;;;/b;;;9-6+;;;;;.
What are the key properties of 2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid?
2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid has a molecular weight of 1945.22 g/mol, XLogP of 18.69, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybenzaldehyde;tris(iridium);2-(methyliminomethyl)phenol;tris(4-(6-phenyl-5-phenylpyrazin-2-yl)benzonitrile);pyrrolidin-1-ide-2-carboxylic acid is sourced from PubChem (CID 159817681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).