(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium

C39H52IrNO2- — CID 162503572

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium
SMILESCC1(C)CCC(C2Cc3ccc4cnc(-c5[c-]cccc5)cc4c3C2)CC1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C26H28N.C13H24O2.Ir/c1-26(2)12-10-18(11-13-26)22-14-20-8-9-21-17-27-25(16-24(21)23(20)15-22)19-6-4-3-5-7-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-6,8-9,16-18,22H,10-15H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyWDDJNPAJDFKNFK-DZTQYQPZSA-N
MW759.07 g/mol
LogP10.50
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium (PubChem CID 162503572) has the molecular formula C39H52IrNO2- and a molecular weight of 759.07 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium
PubChem CID162503572
Molecular FormulaC39H52IrNO2-
Molecular Weight759.07 g/mol
Exact Mass759.36
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium
SMILESCC1(C)CCC(C2Cc3ccc4cnc(-c5[c-]cccc5)cc4c3C2)CC1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C26H28N.C13H24O2.Ir/c1-26(2)12-10-18(11-13-26)22-14-20-8-9-21-17-27-25(16-24(21)23(20)15-22)19-6-4-3-5-7-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-6,8-9,16-18,22H,10-15H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyWDDJNPAJDFKNFK-DZTQYQPZSA-N
XLogP10.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.07
LogP ≤ 510.50
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)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,5-dimethyl-2-spiro[1,3-dihydroindene-2,2'-3,7-dihydro-1H-cyclopenta[a]naphthalen-7-ide]-8'-ylpyridine;iridium
CID 164727558
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline
CID 155607609
CID 164748808
CID 164748808
CID 165170297
CID 165170297
CID 164814440
CID 164814440
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline
CID 170518826
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166501416
CID 164749181
CID 164749181
4,5-ditert-butyl-2-spiro[1,3-dihydroindene-2,2'-3,6-dihydro-1H-cyclopenta[g]naphthalen-6-ide]-5'-ylpyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164727795
CID 164814429
CID 164814429
17-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170678553
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium
CID 171746020

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium?
The IUPAC name of (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) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium is CC1(C)CCC(C2Cc3ccc4cnc(-c5[c-]cccc5)cc4c3C2)CC1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium?
The InChIKey is WDDJNPAJDFKNFK-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H28N.C13H24O2.Ir/c1-26(2)12-10-18(11-13-26)22-14-20-8-9-21-17-27-25(16-24(21)23(20)15-22)19-6-4-3-5-7-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-6,8-9,16-18,22H,10-15H2,1-2H3;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;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium has a molecular weight of 759.07 g/mol, XLogP of 10.50, 9 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-hydroxynon-5-en-4-one;8-(4,4-dimethylcyclohexyl)-2-phenyl-8,9-dihydro-7H-cyclopenta[f]isoquinoline;iridium is sourced from PubChem (CID 162503572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).