1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium

C20H19IrN2O2+ — CID 58986785

IUPAC1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium
SMILESCn1[cH+]n(-c2[c-]ccc3ccccc23)c2ccccc21.[H]/[O+]=C(\C)O.[Ir]
InChIInChI=1S/C18H14N2.C2H4O2.Ir/c1-19-13-20(18-11-5-4-10-17(18)19)16-12-6-8-14-7-2-3-9-15(14)16;1-2(3)4;/h2-11,13H,1H3;1H3,(H,3,4);/p+1
InChIKeyVSWIJPQUWGOSNU-UHFFFAOYSA-O
MW511.60 g/mol
LogP4.27
Rot. Bonds1

About 1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium

1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium (PubChem CID 58986785) has the molecular formula C20H19IrN2O2+ and a molecular weight of 511.60 g/mol. Its IUPAC name is 1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium.

Molecular Properties

Compound Name1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium
PubChem CID58986785
Molecular FormulaC20H19IrN2O2+
Molecular Weight511.60 g/mol
Exact Mass512.11
IUPAC Name1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium
SMILESCn1[cH+]n(-c2[c-]ccc3ccccc23)c2ccccc21.[H]/[O+]=C(\C)O.[Ir]
InChIInChI=1S/C18H14N2.C2H4O2.Ir/c1-19-13-20(18-11-5-4-10-17(18)19)16-12-6-8-14-7-2-3-9-15(14)16;1-2(3)4;/h2-11,13H,1H3;1H3,(H,3,4);/p+1
InChIKeyVSWIJPQUWGOSNU-UHFFFAOYSA-O
XLogP4.27
TPSA51.49 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)-2H-benzimidazol-2-ylium
CID 58986771
(E)-1-ethoxybut-1-ene-1,3-diol;iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)
CID 59307563
(Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline
CID 167354918
4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium
CID 162470318
4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)
CID 158621639
tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide);iridium
CID 176870121
iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;pentane-2,4-dione
CID 164702305
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline
CID 58881031
ethene;12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145210762
acetic acid;chrysene
CID 175201446
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium
CID 162480513

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium?
The IUPAC name of 1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium (CID 58986785) is 1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium.
What is the SMILES notation for 1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium?
The canonical SMILES for 1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium is Cn1[cH+]n(-c2[c-]ccc3ccccc23)c2ccccc21.[H]/[O+]=C(\C)O.[Ir].
What is the InChIKey of 1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium?
The InChIKey is VSWIJPQUWGOSNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14N2.C2H4O2.Ir/c1-19-13-20(18-11-5-4-10-17(18)19)16-12-6-8-14-7-2-3-9-15(14)16;1-2(3)4;/h2-11,13H,1H3;1H3,(H,3,4);/p+1.
What are the key properties of 1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium?
1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium has a molecular weight of 511.60 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethylideneoxidanium;iridium;1-methyl-3-(2H-naphthalen-2-id-1-yl)-2H-benzimidazol-2-ylium is sourced from PubChem (CID 58986785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).