(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

C52H51IrN2O3- — CID 176779339

IUPAC(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])([2H])c1ccc2ccc3c4cc[c-]c(-c5cc(-c6cc7ccc(-c8ccccc8)cc7cc6C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn5)c4oc3c2n1.[Ir]
InChIInChI=1S/C39H27N2O.C13H24O2.Ir/c1-23-18-30-19-28(26-8-5-4-6-9-26)14-15-29(30)20-34(23)35-21-36(40-22-24(35)2)33-11-7-10-31-32-17-16-27-13-12-25(3)41-37(27)39(32)42-38(31)33;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-10,12-22H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D3,2D3,3D3;;
InChIKeyYCWKXXNGKJAHGN-RPNXHXOUSA-N
MW953.26 g/mol
LogP14.28
Rot. Bonds13

About (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

(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 (PubChem CID 176779339) has the molecular formula C52H51IrN2O3- and a molecular weight of 953.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176779339
Molecular FormulaC52H51IrN2O3-
Molecular Weight953.26 g/mol
Exact Mass953.41
IUPAC Name(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])([2H])c1ccc2ccc3c4cc[c-]c(-c5cc(-c6cc7ccc(-c8ccccc8)cc7cc6C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn5)c4oc3c2n1.[Ir]
InChIInChI=1S/C39H27N2O.C13H24O2.Ir/c1-23-18-30-19-28(26-8-5-4-6-9-26)14-15-29(30)20-34(23)35-21-36(40-22-24(35)2)33-11-7-10-31-32-17-16-27-13-12-25(3)41-37(27)39(32)42-38(31)33;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-10,12-22H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D3,2D3,3D3;;
InChIKeyYCWKXXNGKJAHGN-RPNXHXOUSA-N
XLogP14.28
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.26
LogP ≤ 514.28
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'}

Analyze (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 with MolForge

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Related Compounds

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
4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine
CID 172504501
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline
CID 170518826
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
iridium;2-methyl-8-[5-methyl-4-(3-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779542
iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176779363
iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 176778956
8-[3-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168828681
bis((Z)-3,7-diethyl-6-hydroxynon-5-en-4-one);platinum;6-propan-2-yl-2-[6-(6-propan-2-ylquinolin-2-yl)-3,7-dihydrodibenzofuran-3,7-diid-4-yl]quinoline
CID 171419703
iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 176779222
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168828905
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]quinolin-9-ide
CID 172522995

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])([2H])c1ccc2ccc3c4cc[c-]c(-c5cc(-c6cc7ccc(-c8ccccc8)cc7cc6C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn5)c4oc3c2n1.[Ir].
What is the InChIKey of (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?
The InChIKey is YCWKXXNGKJAHGN-RPNXHXOUSA-N. The full InChI is InChI=1S/C39H27N2O.C13H24O2.Ir/c1-23-18-30-19-28(26-8-5-4-6-9-26)14-15-29(30)20-34(23)35-21-36(40-22-24(35)2)33-11-7-10-31-32-17-16-27-13-12-25(3)41-37(27)39(32)42-38(31)33;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-10,12-22H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D3,2D3,3D3;;.
What are the key properties of (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?
(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 has a molecular weight of 953.26 g/mol, XLogP of 14.28, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176779339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).