(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline

C31H35IrN2O3- — CID 153460987

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccncc1Oc1nccc2c1ccc1ccccc12
InChIInChI=1S/C18H11N2O.C13H24O2.Ir/c1-2-6-15-13(4-1)7-8-17-16(15)9-11-20-18(17)21-14-5-3-10-19-12-14;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-4,6-12H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyQFOMSUXREJZLIX-DZTQYQPZSA-N
MW675.85 g/mol
LogP8.24
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline (PubChem CID 153460987) has the molecular formula C31H35IrN2O3- and a molecular weight of 675.85 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline
PubChem CID153460987
Molecular FormulaC31H35IrN2O3-
Molecular Weight675.85 g/mol
Exact Mass676.23
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccncc1Oc1nccc2c1ccc1ccccc12
InChIInChI=1S/C18H11N2O.C13H24O2.Ir/c1-2-6-15-13(4-1)7-8-17-16(15)9-11-20-18(17)21-14-5-3-10-19-12-14;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-4,6-12H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyQFOMSUXREJZLIX-DZTQYQPZSA-N
XLogP8.24
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.85
LogP ≤ 58.24
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine
CID 153460616
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline
CID 153460487
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline
CID 153460715
CID 165170297
CID 165170297
3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;pentakis(iridium);1-methyl-4-(phenoxy)benzo[f]isoquinoline;tetrakis(1-(phenoxy)benzo[g]isoquinoline)
CID 159375519
4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172506456
3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156677649
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
CID 164815053
CID 164815053
CID 176881036
CID 176881036
CID 177120102
CID 177120102
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 155619413

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline (CID 153460987) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccncc1Oc1nccc2c1ccc1ccccc12.
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline?
The InChIKey is QFOMSUXREJZLIX-DZTQYQPZSA-N. The full InChI is InChI=1S/C18H11N2O.C13H24O2.Ir/c1-2-6-15-13(4-1)7-8-17-16(15)9-11-20-18(17)21-14-5-3-10-19-12-14;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-4,6-12H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline has a molecular weight of 675.85 g/mol, XLogP of 8.24, 9 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;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline is sourced from PubChem (CID 153460987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).