(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline

C31H40IrNO3- — CID 153460808

IUPAC(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline
SMILESCC(C)c1nc(Oc2[c-]cccc2)cc2ccccc12.CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.[Ir]
InChIInChI=1S/C18H16NO.C13H24O2.Ir/c1-13(2)18-16-11-7-6-8-14(16)12-17(19-18)20-15-9-4-3-5-10-15;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h3-9,11-13H,1-2H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyIPQISXPLAAZVCK-MEILSSRFSA-N
MW666.88 g/mol
LogP8.82
Rot. Bonds8

About (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline

(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline (PubChem CID 153460808) has the molecular formula C31H40IrNO3- and a molecular weight of 666.88 g/mol. Its IUPAC name is (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline.

Molecular Properties

Compound Name(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline
PubChem CID153460808
Molecular FormulaC31H40IrNO3-
Molecular Weight666.88 g/mol
Exact Mass667.26
IUPAC Name(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline
SMILESCC(C)c1nc(Oc2[c-]cccc2)cc2ccccc12.CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.[Ir]
InChIInChI=1S/C18H16NO.C13H24O2.Ir/c1-13(2)18-16-11-7-6-8-14(16)12-17(19-18)20-15-9-4-3-5-10-15;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h3-9,11-13H,1-2H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyIPQISXPLAAZVCK-MEILSSRFSA-N
XLogP8.82
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.88
LogP ≤ 58.82
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'}

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Related Compounds

tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline
CID 161212621
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)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline
CID 153460572
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;5-(phenoxy)selenopheno[2,3-c]pyridine
CID 153460911
7-(2-bicyclo[2.2.1]heptanyl)-3-(phenoxy)-5-propan-2-ylisoquinoline;1-cyclohexyl-3-(phenoxy)-6-propan-2-ylisoquinoline;8-cyclopropyl-3-(phenoxy)-6-propan-2-ylisoquinoline;tris(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium)
CID 158569412
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium
CID 153460753
3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153460929
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline
CID 153460664
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
6-cyclohexyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;4-hydroxypent-3-en-2-one;6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tris(iridium);4-(2H-pyridin-2-id-3-yloxy)benzo[f]isoquinoline
CID 158430393
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline
CID 162482605
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)thieno[2,3-c]pyridine
CID 153460436

Frequently Asked Questions

What is the IUPAC name of (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline?
The IUPAC name of (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline (CID 153460808) is (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline.
What is the SMILES notation for (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline?
The canonical SMILES for (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline is CC(C)c1nc(Oc2[c-]cccc2)cc2ccccc12.CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.[Ir].
What is the InChIKey of (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline?
The InChIKey is IPQISXPLAAZVCK-MEILSSRFSA-N. The full InChI is InChI=1S/C18H16NO.C13H24O2.Ir/c1-13(2)18-16-11-7-6-8-14(16)12-17(19-18)20-15-9-4-3-5-10-15;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h3-9,11-13H,1-2H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.
What are the key properties of (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline?
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline has a molecular weight of 666.88 g/mol, XLogP of 8.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline is sourced from PubChem (CID 153460808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).