(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline]

C41H48IrNO2- — CID 164727641

IUPAC(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline]
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)CC1(Cc3ccccc3C1)C2
InChIInChI=1S/C26H20N.C15H28O2.Ir/c1-2-7-18(8-3-1)24-13-22-17-26(14-19-9-4-5-10-20(19)15-26)16-21-11-6-12-23(27-24)25(21)22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-7,9-13H,14-17H2;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyBVHZMOGMGZOEDA-SWPBDETKSA-N
MW779.06 g/mol
LogP10.23
Rot. Bonds8

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline]

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline] (PubChem CID 164727641) has the molecular formula C41H48IrNO2- and a molecular weight of 779.06 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline].

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline]
PubChem CID164727641
Molecular FormulaC41H48IrNO2-
Molecular Weight779.06 g/mol
Exact Mass779.33
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline]
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)CC1(Cc3ccccc3C1)C2
InChIInChI=1S/C26H20N.C15H28O2.Ir/c1-2-7-18(8-3-1)24-13-22-17-26(14-19-9-4-5-10-20(19)15-26)16-21-11-6-12-23(27-24)25(21)22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-7,9-13H,14-17H2;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyBVHZMOGMGZOEDA-SWPBDETKSA-N
XLogP10.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.06
LogP ≤ 510.23
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'}

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Related Compounds

(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline
CID 164727800
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium
CID 176851411
CID 164814929
CID 164814929
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline
CID 162693367
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;iridium;2-phenylpyridine
CID 155620592
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;iridium;2-phenylpyridine
CID 155620579
CID 164815508
CID 164815508
(Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline
CID 162693019
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;5-(phenoxy)selenopheno[2,3-c]pyridine
CID 153460911
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 167354621
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]quinoline;iridium
CID 166570184

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline]?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline] (CID 164727641) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline].
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline]?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline] is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)CC1(Cc3ccccc3C1)C2.
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline]?
The InChIKey is BVHZMOGMGZOEDA-SWPBDETKSA-N. The full InChI is InChI=1S/C26H20N.C15H28O2.Ir/c1-2-7-18(8-3-1)24-13-22-17-26(14-19-9-4-5-10-20(19)15-26)16-21-11-6-12-23(27-24)25(21)22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-7,9-13H,14-17H2;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline]?
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline] has a molecular weight of 779.06 g/mol, XLogP of 10.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2'-phenylspiro[1,3-dihydroindene-2,5'-4,6-dihydrobenzo[de]quinoline] is sourced from PubChem (CID 164727641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).