4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol

C37H32IrN3O3- — CID 176588672

IUPAC4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol
SMILESC[n+]1[c-]n2c(c1)oc1cccc(O)c12.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C27H24NO.C10H8N2O2.Ir/c1-17-16-28-24(14-19(17)15-27(2,3)4)23-11-7-10-21-22-13-12-18-8-5-6-9-20(18)25(22)29-26(21)23;1-11-5-9-12(6-11)10-7(13)3-2-4-8(10)14-9;/h5-10,12-14,16H,15H2,1-4H3;2-5,13H,1H3;/q-1;;/i1D3,15D2;;
InChIKeyRVJRVBHGOXKESC-BKZADQPCSA-N
MW763.93 g/mol
LogP8.51
Rot. Bonds3

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol (PubChem CID 176588672) has the molecular formula C37H32IrN3O3- and a molecular weight of 763.93 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol.

Molecular Properties

Compound Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol
PubChem CID176588672
Molecular FormulaC37H32IrN3O3-
Molecular Weight763.93 g/mol
Exact Mass764.24
IUPAC Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol
SMILESC[n+]1[c-]n2c(c1)oc1cccc(O)c12.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C27H24NO.C10H8N2O2.Ir/c1-17-16-28-24(14-19(17)15-27(2,3)4)23-11-7-10-21-22-13-12-18-8-5-6-9-20(18)25(22)29-26(21)23;1-11-5-9-12(6-11)10-7(13)3-2-4-8(10)14-9;/h5-10,12-14,16H,15H2,1-4H3;2-5,13H,1H3;/q-1;;/i1D3,15D2;;
InChIKeyRVJRVBHGOXKESC-BKZADQPCSA-N
XLogP8.51
TPSA67.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.93
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol with MolForge

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Related Compounds

CID 153490160
CID 153490160
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581
4-(deuteriomethyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 162454588
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium
CID 169301369
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 162708430
CID 159547235
CID 159547235
5-deuterio-7,7-dimethyl-5-phenyl-3-phenyl-6H-cyclopenta[c]pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium
CID 162503743
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730805
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153490155
4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium
CID 162454512
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120
CID 169040327
CID 169040327

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol?
The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol (CID 176588672) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol.
What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol?
The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol is C[n+]1[c-]n2c(c1)oc1cccc(O)c12.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1C([2H])([2H])C(C)(C)C.[Ir].
What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol?
The InChIKey is RVJRVBHGOXKESC-BKZADQPCSA-N. The full InChI is InChI=1S/C27H24NO.C10H8N2O2.Ir/c1-17-16-28-24(14-19(17)15-27(2,3)4)23-11-7-10-21-22-13-12-18-8-5-6-9-20(18)25(22)29-26(21)23;1-11-5-9-12(6-11)10-7(13)3-2-4-8(10)14-9;/h5-10,12-14,16H,15H2,1-4H3;2-5,13H,1H3;/q-1;;/i1D3,15D2;;.
What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol?
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol has a molecular weight of 763.93 g/mol, XLogP of 8.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol is sourced from PubChem (CID 176588672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).