8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

C40H47IrN2O3- — CID 169033767

IUPAC8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc(-c4cccc(C(C)(C)C)c4)cn3)[c-]ccc12.[Ir]
InChIInChI=1S/C27H23N2O.C13H24O2.Ir/c1-17-11-13-22-21-9-6-10-23(25(21)30-26(22)29-17)24-14-12-19(16-28-24)18-7-5-8-20(15-18)27(2,3)4;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h5-9,11-16H,1-4H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;/i1D3;;
InChIKeyVLEMLNHOZBNWKZ-QQTUFXDCSA-N
MW799.06 g/mol
LogP10.98
Rot. Bonds8

About 8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 169033767) has the molecular formula C40H47IrN2O3- and a molecular weight of 799.06 g/mol. Its IUPAC name is 8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
PubChem CID169033767
Molecular FormulaC40H47IrN2O3-
Molecular Weight799.06 g/mol
Exact Mass799.34
IUPAC Name8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc(-c4cccc(C(C)(C)C)c4)cn3)[c-]ccc12.[Ir]
InChIInChI=1S/C27H23N2O.C13H24O2.Ir/c1-17-11-13-22-21-9-6-10-23(25(21)30-26(22)29-17)24-14-12-19(16-28-24)18-7-5-8-20(15-18)27(2,3)4;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h5-9,11-16H,1-4H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;/i1D3;;
InChIKeyVLEMLNHOZBNWKZ-QQTUFXDCSA-N
XLogP10.98
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.06
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-6-hydroxy-2,2,8,8-tetramethylnon-5-en-4-one;iridium;8-[5-(3-propan-2-ylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 169033750
8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine
CID 169033702
5-tert-butyl-2-phenylpyridine;iridium;8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 153485041
8-[2-(3,5-ditert-butylphenyl)furo[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626342
10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176779398
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)thieno[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168829005
8-[2-(3,5-ditert-butylphenyl)thieno[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155629255
8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 169033660
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8-(8-methylbenzo[h]quinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162692840
5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176583780
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;10-[4-[6-phenyl-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide
CID 176779339
iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176778976

Frequently Asked Questions

What is the IUPAC name of 8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The IUPAC name of 8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 169033767) is 8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.
What is the SMILES notation for 8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The canonical SMILES for 8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc(-c4cccc(C(C)(C)C)c4)cn3)[c-]ccc12.[Ir].
What is the InChIKey of 8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The InChIKey is VLEMLNHOZBNWKZ-QQTUFXDCSA-N. The full InChI is InChI=1S/C27H23N2O.C13H24O2.Ir/c1-17-11-13-22-21-9-6-10-23(25(21)30-26(22)29-17)24-14-12-19(16-28-24)18-7-5-8-20(15-18)27(2,3)4;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h5-9,11-16H,1-4H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;/i1D3;;.
What are the key properties of 8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 799.06 g/mol, XLogP of 10.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 169033767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).