(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline

C38H40IrNO3- — CID 153460487

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccccc1Oc1nccc2cc3cc(-c4ccccc4)ccc3cc12
InChIInChI=1S/C25H16NO.C13H24O2.Ir/c1-3-7-18(8-4-1)19-11-12-20-17-24-21(16-22(20)15-19)13-14-26-25(24)27-23-9-5-2-6-10-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-9,11-17H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySYKYPJRTSAOELY-DZTQYQPZSA-N
MW750.96 g/mol
LogP10.51
Rot. Bonds10

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline (PubChem CID 153460487) has the molecular formula C38H40IrNO3- and a molecular weight of 750.96 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline
PubChem CID153460487
Molecular FormulaC38H40IrNO3-
Molecular Weight750.96 g/mol
Exact Mass751.26
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccccc1Oc1nccc2cc3cc(-c4ccccc4)ccc3cc12
InChIInChI=1S/C25H16NO.C13H24O2.Ir/c1-3-7-18(8-4-1)19-11-12-20-17-24-21(16-22(20)15-19)13-14-26-25(24)27-23-9-5-2-6-10-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-9,11-17H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySYKYPJRTSAOELY-DZTQYQPZSA-N
XLogP10.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.96
LogP ≤ 510.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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_2', '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;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline
CID 153460987
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;7-(phenoxy)furo[2,3-c]pyridine
CID 153461003
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline
CID 153460715
5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline
CID 162067354
(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-phenyl-6-propan-2-ylisoquinoline
CID 168744189
3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-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);pentakis(3-(phenoxy)isoquinoline)
CID 157180428
(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
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
CID 171043656
CID 171043656

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline (CID 153460487) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccccc1Oc1nccc2cc3cc(-c4ccccc4)ccc3cc12.
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline?
The InChIKey is SYKYPJRTSAOELY-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H16NO.C13H24O2.Ir/c1-3-7-18(8-4-1)19-11-12-20-17-24-21(16-22(20)15-19)13-14-26-25(24)27-23-9-5-2-6-10-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-9,11-17H;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;1-(phenoxy)-7-phenylbenzo[g]isoquinoline?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline has a molecular weight of 750.96 g/mol, XLogP of 10.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline is sourced from PubChem (CID 153460487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).