(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline

C43H48IrN2O2-2 — CID 155607609

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccccc1-c1ccc(CCCCc2cnc(-c3[c-]cccc3)c3ccccc23)cn1
InChIInChI=1S/C30H24N2.C13H24O2.Ir/c1-3-12-24(13-4-1)29-20-19-23(21-31-29)11-7-8-16-26-22-32-30(25-14-5-2-6-15-25)28-18-10-9-17-27(26)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-6,9-10,12,14,17-22H,7-8,11,16H2;9-11,14H,5-8H2,1-4H3;/q-2;;/b;12-9-;
InChIKeyYTKPMWFTUFUPES-DZTQYQPZSA-N
MW817.09 g/mol
LogP11.00
Rot. Bonds14

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline (PubChem CID 155607609) has the molecular formula C43H48IrN2O2-2 and a molecular weight of 817.09 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline
PubChem CID155607609
Molecular FormulaC43H48IrN2O2-2
Molecular Weight817.09 g/mol
Exact Mass817.34
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccccc1-c1ccc(CCCCc2cnc(-c3[c-]cccc3)c3ccccc23)cn1
InChIInChI=1S/C30H24N2.C13H24O2.Ir/c1-3-12-24(13-4-1)29-20-19-23(21-31-29)11-7-8-16-26-22-32-30(25-14-5-2-6-15-25)28-18-10-9-17-27(26)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-6,9-10,12,14,17-22H,7-8,11,16H2;9-11,14H,5-8H2,1-4H3;/q-2;;/b;12-9-;
InChIKeyYTKPMWFTUFUPES-DZTQYQPZSA-N
XLogP11.00
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.09
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline with MolForge

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Related Compounds

bis(5-ethyl-2-phenylpyridine);iridium;methanol
CID 165162090
iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine
CID 155607489
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium
CID 162503572
1-naphthalen-1-yl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline
CID 155607555
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium
CID 167354371
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[6-(2,2-dimethylpropyl)-4-fluoroisoquinolin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylgermane;iridium
CID 177073365
5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine
CID 155602230
3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline)
CID 160953625
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine
CID 153460616
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[5-fluoro-2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]-trimethylgermane;iridium
CID 171764490
tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline
CID 161480014

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline (CID 155607609) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccccc1-c1ccc(CCCCc2cnc(-c3[c-]cccc3)c3ccccc23)cn1.
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline?
The InChIKey is YTKPMWFTUFUPES-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H24N2.C13H24O2.Ir/c1-3-12-24(13-4-1)29-20-19-23(21-31-29)11-7-8-16-26-22-32-30(25-14-5-2-6-15-25)28-18-10-9-17-27(26)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-6,9-10,12,14,17-22H,7-8,11,16H2;9-11,14H,5-8H2,1-4H3;/q-2;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline has a molecular weight of 817.09 g/mol, XLogP of 11.00, 14 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-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline is sourced from PubChem (CID 155607609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).