(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline

C36H38IrNO2- — CID 162482605

IUPAC(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.[Ir].[c-]1c(-c2nccc3ccc4ccccc4c23)ccc2ccccc12
InChIInChI=1S/C23H14N.C13H24O2.Ir/c1-2-7-19-15-20(12-9-16(19)5-1)23-22-18(13-14-24-23)11-10-17-6-3-4-8-21(17)22;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h1-14H;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyZANWUVLWPICFLC-MEILSSRFSA-N
MW708.92 g/mol
LogP9.88
Rot. Bonds6

About (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline

(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline (PubChem CID 162482605) has the molecular formula C36H38IrNO2- and a molecular weight of 708.92 g/mol. Its IUPAC name is (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline.

Molecular Properties

Compound Name(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline
PubChem CID162482605
Molecular FormulaC36H38IrNO2-
Molecular Weight708.92 g/mol
Exact Mass709.25
IUPAC Name(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.[Ir].[c-]1c(-c2nccc3ccc4ccccc4c23)ccc2ccccc12
InChIInChI=1S/C23H14N.C13H24O2.Ir/c1-2-7-19-15-20(12-9-16(19)5-1)23-22-18(13-14-24-23)11-10-17-6-3-4-8-21(17)22;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h1-14H;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyZANWUVLWPICFLC-MEILSSRFSA-N
XLogP9.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.92
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-11-phenylnaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162451996
iridium;1-(1H-naphthalen-1-id-2-yl)isoquinoline
CID 59404042
4-(3,5-dimethylbenzene-6-id-1-yl)-2-ethylnaphtho[2,1-h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692446
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile
CID 176878633
8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 170520714
7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 171435639
(3-benzo[f]isoquinolin-4-yl-4H-naphthalen-4-id-1-yl)-trimethylgermane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162482642
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
CID 171764265
(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)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile
CID 177293384
CID 176607028
CID 176607028
1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162451971

Frequently Asked Questions

What is the IUPAC name of (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline?
The IUPAC name of (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) is (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline.
What is the SMILES notation for (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline?
The canonical SMILES for (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.[Ir].[c-]1c(-c2nccc3ccc4ccccc4c23)ccc2ccccc12.
What is the InChIKey of (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline?
The InChIKey is ZANWUVLWPICFLC-MEILSSRFSA-N. The full InChI is InChI=1S/C23H14N.C13H24O2.Ir/c1-2-7-19-15-20(12-9-16(19)5-1)23-22-18(13-14-24-23)11-10-17-6-3-4-8-21(17)22;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h1-14H;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;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline?
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline has a molecular weight of 708.92 g/mol, XLogP of 9.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline is sourced from PubChem (CID 162482605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).