4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene

C32H23IrN2O3- — CID 59621632

IUPAC4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
SMILESC=Cc1ccc(COc2ccnc(C(=O)O)c2)cc1.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C17H10N.C15H13NO3.Ir/c1-2-5-12(6-3-1)16-11-14-10-9-13-7-4-8-15(18-16)17(13)14;1-2-11-3-5-12(6-4-11)10-19-13-7-8-16-14(9-13)15(17)18;/h1-5,7-11H;2-9H,1,10H2,(H,17,18);/q-1;;
InChIKeyIVROGJPPIGVZCP-UHFFFAOYSA-N
MW675.76 g/mol
LogP7.19
Rot. Bonds6

About 4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene

4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene (PubChem CID 59621632) has the molecular formula C32H23IrN2O3- and a molecular weight of 675.76 g/mol. Its IUPAC name is 4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
PubChem CID59621632
Molecular FormulaC32H23IrN2O3-
Molecular Weight675.76 g/mol
Exact Mass676.13
IUPAC Name4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
SMILESC=Cc1ccc(COc2ccnc(C(=O)O)c2)cc1.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C17H10N.C15H13NO3.Ir/c1-2-5-12(6-3-1)16-11-14-10-9-13-7-4-8-15(18-16)17(13)14;1-2-11-3-5-12(6-4-11)10-19-13-7-8-16-14(9-13)15(17)18;/h1-5,7-11H;2-9H,1,10H2,(H,17,18);/q-1;;
InChIKeyIVROGJPPIGVZCP-UHFFFAOYSA-N
XLogP7.19
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.76
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-[4-[(3-Butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid
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CID 71212548
7-[(2,5-Diphenoxypyrrolidin-1-yl)methyl]-8-fluoro-4-(4-fluorophenyl)quinoline-2-carboxylic acid
CID 150067395
5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide
CID 153433092
18-Cyclohexyl-8-oxa-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid
CID 11631909
5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine
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5-cyclopropyl-4-(cyclopropylmethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine
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2-Quinolin-4-yloxyethyl 7-fluoroisoquinoline-3-carboxylate
CID 167979556
1-Carboxymethyl-3-cyclohexyl-2-[4-(4-methoxy-pyridin-3-yl)-phenyl]-1H-indole-6-carboxylic acid
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2-[4-[(2-Methyl-1,5-naphthyridin-4-yl)oxymethyl]phenyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of 4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene (CID 59621632) is 4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene.
What is the SMILES notation for 4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for 4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene is C=Cc1ccc(COc2ccnc(C(=O)O)c2)cc1.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)C=C2.
What is the InChIKey of 4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
The InChIKey is IVROGJPPIGVZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N.C15H13NO3.Ir/c1-2-5-12(6-3-1)16-11-14-10-9-13-7-4-8-15(18-16)17(13)14;1-2-11-3-5-12(6-4-11)10-19-13-7-8-16-14(9-13)15(17)18;/h1-5,7-11H;2-9H,1,10H2,(H,17,18);/q-1;;.
What are the key properties of 4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene has a molecular weight of 675.76 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 59621632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).