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

C94H74Ir2N6O6 — CID 159478016

IUPACbis(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);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)OCc1c[c-]c(-c2ccccn2)cc1.O=C(OCc1c[c-]c(-c2ccccn2)cc1)C1CC2C=CC1C2.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C22H20NO4.C20H18NO2.2C15H10N.2C11H8N.2Ir/c24-21(14-27-22(25)19-12-16-6-9-18(19)11-16)26-13-15-4-7-17(8-5-15)20-3-1-2-10-23-20;22-20(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*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-7,9-10,16,18-19H,11-14H2;1-7,9-10,15,17-18H,11-13H2;2*1-6,8-11H;2*1-6,8-9H;;/q6*-1;2*+3
InChIKeyDWLCYWSJFGRZIB-UHFFFAOYSA-N
MW1768.10 g/mol
LogP19.65
Rot. Bonds14

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

bis(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);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 159478016) has the molecular formula C94H74Ir2N6O6 and a molecular weight of 1768.10 g/mol. Its IUPAC name is bis(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);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namebis(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);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID159478016
Molecular FormulaC94H74Ir2N6O6
Molecular Weight1768.10 g/mol
Exact Mass1768.49
IUPAC Namebis(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);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)OCc1c[c-]c(-c2ccccn2)cc1.O=C(OCc1c[c-]c(-c2ccccn2)cc1)C1CC2C=CC1C2.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C22H20NO4.C20H18NO2.2C15H10N.2C11H8N.2Ir/c24-21(14-27-22(25)19-12-16-6-9-18(19)11-16)26-13-15-4-7-17(8-5-15)20-3-1-2-10-23-20;22-20(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*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-7,9-10,16,18-19H,11-14H2;1-7,9-10,15,17-18H,11-13H2;2*1-6,8-11H;2*1-6,8-9H;;/q6*-1;2*+3
InChIKeyDWLCYWSJFGRZIB-UHFFFAOYSA-N
XLogP19.65
TPSA156.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001768.10
LogP ≤ 519.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis(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);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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

Frequently Asked Questions

What is the IUPAC name of bis(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);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of bis(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);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 159478016) is bis(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);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for bis(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);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for bis(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);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)C1CC2C=CC1C2)OCc1c[c-]c(-c2ccccn2)cc1.O=C(OCc1c[c-]c(-c2ccccn2)cc1)C1CC2C=CC1C2.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(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);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DWLCYWSJFGRZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20NO4.C20H18NO2.2C15H10N.2C11H8N.2Ir/c24-21(14-27-22(25)19-12-16-6-9-18(19)11-16)26-13-15-4-7-17(8-5-15)20-3-1-2-10-23-20;22-20(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*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-7,9-10,16,18-19H,11-14H2;1-7,9-10,15,17-18H,11-13H2;2*1-6,8-11H;2*1-6,8-9H;;/q6*-1;2*+3.
What are the key properties of bis(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);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
bis(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);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 1768.10 g/mol, XLogP of 19.65, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 159478016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).