(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium

C42H55IrN2O2- — CID 156667171

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(C4CCC(C)(C)CC4)cc(C)nc23)cc(C)c1.[Ir]
InChIInChI=1S/C29H31N2.C13H24O2.Ir/c1-18-14-19(2)16-22(15-18)27-23-6-7-24-26(21-8-11-29(4,5)12-9-21)17-20(3)31-28(24)25(23)10-13-30-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,10,13-15,17,21H,8-9,11-12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCACNDDODEROIGS-DZTQYQPZSA-N
MW812.13 g/mol
LogP11.73
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium (PubChem CID 156667171) has the molecular formula C42H55IrN2O2- and a molecular weight of 812.13 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium
PubChem CID156667171
Molecular FormulaC42H55IrN2O2-
Molecular Weight812.13 g/mol
Exact Mass812.39
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(C4CCC(C)(C)CC4)cc(C)nc23)cc(C)c1.[Ir]
InChIInChI=1S/C29H31N2.C13H24O2.Ir/c1-18-14-19(2)16-22(15-18)27-23-6-7-24-26(21-8-11-29(4,5)12-9-21)17-20(3)31-28(24)25(23)10-13-30-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,10,13-15,17,21H,8-9,11-12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCACNDDODEROIGS-DZTQYQPZSA-N
XLogP11.73
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.13
LogP ≤ 511.73
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium
CID 156667260
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium
CID 154589556
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(4,4-dimethylcyclohexyl)isoquinoline;iridium
CID 155638554
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 155619413
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
CID 155638334
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium
CID 169078275
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-f]isoquinoline;iridium
CID 156665193
7-(1-adamantyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156654950
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;iridium
CID 153428522
bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155639353
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium
CID 164705043
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155638827

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium (CID 156667171) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(C4CCC(C)(C)CC4)cc(C)nc23)cc(C)c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium?
The InChIKey is CACNDDODEROIGS-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H31N2.C13H24O2.Ir/c1-18-14-19(2)16-22(15-18)27-23-6-7-24-26(21-8-11-29(4,5)12-9-21)17-20(3)31-28(24)25(23)10-13-30-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,10,13-15,17,21H,8-9,11-12H2,1-5H3;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;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium has a molecular weight of 812.13 g/mol, XLogP of 11.73, 9 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;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium is sourced from PubChem (CID 156667171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).