iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C42H34IrN3O2 — CID 58388456

IUPACiridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1c[c-]c(-c2ccccn2)cc1)C1CC2C=CC1C2.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H18NO2.2C11H8N.Ir/c22-20(18-12-15-6-9-17(18)11-15)23-13-14-4-7-16(8-5-14)19-3-1-2-10-21-19;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-10,15,17-18H,11-13H2;2*1-6,8-9H;/q3*-1;+3
InChIKeyFAZHLXBUYTVJTQ-UHFFFAOYSA-N
MW804.97 g/mol
LogP8.90
Rot. Bonds6

About iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58388456) has the molecular formula C42H34IrN3O2 and a molecular weight of 804.97 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58388456
Molecular FormulaC42H34IrN3O2
Molecular Weight804.97 g/mol
Exact Mass805.23
IUPAC Nameiridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1c[c-]c(-c2ccccn2)cc1)C1CC2C=CC1C2.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H18NO2.2C11H8N.Ir/c22-20(18-12-15-6-9-17(18)11-15)23-13-14-4-7-16(8-5-14)19-3-1-2-10-21-19;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-10,15,17-18H,11-13H2;2*1-6,8-9H;/q3*-1;+3
InChIKeyFAZHLXBUYTVJTQ-UHFFFAOYSA-N
XLogP8.90
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.97
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine)
CID 58388406
Azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58388411
2-Bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+)
CID 58388414
Iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate
CID 58388450
Iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58388451
Iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylquinoline)
CID 58388465
Iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate
CID 59748584
Iridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate
CID 153438927
Azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;carbanide;tris(iridium);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 159121177
2-Bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 159142896
Bis(mu-bicyclo[2.2.1]hept-5-ene-2-exo,3-exo-dicarboxylato-kappa^2^O,O':kappa^2^O'',O''')bis[aqua(2,2'-bipyridine-N,N')manganese(II)] Monohydrate
CID 139055666

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58388456) is iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCc1c[c-]c(-c2ccccn2)cc1)C1CC2C=CC1C2.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FAZHLXBUYTVJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18NO2.2C11H8N.Ir/c22-20(18-12-15-6-9-17(18)11-15)23-13-14-4-7-16(8-5-14)19-3-1-2-10-21-19;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-10,15,17-18H,11-13H2;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 804.97 g/mol, XLogP of 8.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58388456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).