(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C42H47IrN2O3- — CID 168816251

IUPAC(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc(C)c2c(C)cc(-c3ncnc4oc5ccc6ccccc6c5c34)[c-]c2c1.[Ir]
InChIInChI=1S/C27H19N2O.C15H28O2.Ir/c1-15-10-16(2)23-17(3)12-20(13-19(23)11-15)26-25-24-21-7-5-4-6-18(21)8-9-22(24)30-27(25)29-14-28-26;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-12,14H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyXDNBVVNCJROBRG-SWPBDETKSA-N
MW820.07 g/mol
LogP11.72
Rot. Bonds8

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 168816251) has the molecular formula C42H47IrN2O3- and a molecular weight of 820.07 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
PubChem CID168816251
Molecular FormulaC42H47IrN2O3-
Molecular Weight820.07 g/mol
Exact Mass820.32
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc(C)c2c(C)cc(-c3ncnc4oc5ccc6ccccc6c5c34)[c-]c2c1.[Ir]
InChIInChI=1S/C27H19N2O.C15H28O2.Ir/c1-15-10-16(2)23-17(3)12-20(13-19(23)11-15)26-25-24-21-7-5-4-6-18(21)8-9-22(24)30-27(25)29-14-28-26;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-12,14H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyXDNBVVNCJROBRG-SWPBDETKSA-N
XLogP11.72
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.07
LogP ≤ 511.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168816261
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;12-[4-(2-methylpropyl)-1H-naphthalen-1-id-2-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816897
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581424
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline
CID 167354560
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium
CID 162692595
12-(6-tert-butyl-2H-naphthalen-2-id-1-yl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168816880
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-[4-(2-methylpropyl)-1H-naphthalen-1-id-2-yl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 168816370
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 164703057
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(1-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline
CID 162693266
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168815917
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;12-[4-(2-methylpropyl)-1H-naphthalen-1-id-2-yl]-17-thia-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 168816625
13-(6-tert-butyl-2H-naphthalen-2-id-1-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168816290

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 168816251) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc(C)c2c(C)cc(-c3ncnc4oc5ccc6ccccc6c5c34)[c-]c2c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The InChIKey is XDNBVVNCJROBRG-SWPBDETKSA-N. The full InChI is InChI=1S/C27H19N2O.C15H28O2.Ir/c1-15-10-16(2)23-17(3)12-20(13-19(23)11-15)26-25-24-21-7-5-4-6-18(21)8-9-22(24)30-27(25)29-14-28-26;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-12,14H,1-3H3;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;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 820.07 g/mol, XLogP of 11.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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;16-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 168816251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).