(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

C43H49IrN2O2- — CID 168816202

IUPAC(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1nc(-c2[c-]cc3ccccc3c2)c2c(n1)C(C)(C)c1c-2ccc2ccccc12.[Ir]
InChIInChI=1S/C28H21N2.C15H28O2.Ir/c1-17-29-26(21-13-12-18-8-4-5-10-20(18)16-21)24-23-15-14-19-9-6-7-11-22(19)25(23)28(2,3)27(24)30-17;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-12,14-16H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyISNOANJDKTUJAD-SWPBDETKSA-N
MW818.09 g/mol
LogP11.51
Rot. Bonds8

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-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;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (PubChem CID 168816202) has the molecular formula C43H49IrN2O2- and a molecular weight of 818.09 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
PubChem CID168816202
Molecular FormulaC43H49IrN2O2-
Molecular Weight818.09 g/mol
Exact Mass818.34
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1nc(-c2[c-]cc3ccccc3c2)c2c(n1)C(C)(C)c1c-2ccc2ccccc12.[Ir]
InChIInChI=1S/C28H21N2.C15H28O2.Ir/c1-17-29-26(21-13-12-18-8-4-5-10-20(18)16-21)24-23-15-14-19-9-6-7-11-22(19)25(23)28(2,3)27(24)30-17;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-12,14-16H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyISNOANJDKTUJAD-SWPBDETKSA-N
XLogP11.51
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.09
LogP ≤ 511.51
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'}

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Related Compounds

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;5,11,11-trimethyl-16-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
CID 168815942
CID 164814380
CID 164814380
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile
CID 171734699
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-2-methylbenzo[h]quinazolin-10-yl]-trimethylsilane;iridium
CID 162692560
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium
CID 167320653
(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;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline
CID 162693367
8-tert-butyl-2,10-dimethyl-4-(3-phenylbenzene-6-id-1-yl)benzo[h]quinazoline;(Z)-6-ethyl-5-hydroxy-2,2,6-trimethyloct-4-en-3-one;iridium
CID 162692400
CID 164815034
CID 164815034
(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
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 171460288
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (CID 168816202) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1nc(-c2[c-]cc3ccccc3c2)c2c(n1)C(C)(C)c1c-2ccc2ccccc12.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The InChIKey is ISNOANJDKTUJAD-SWPBDETKSA-N. The full InChI is InChI=1S/C28H21N2.C15H28O2.Ir/c1-17-29-26(21-13-12-18-8-4-5-10-20(18)16-21)24-23-15-14-19-9-6-7-11-22(19)25(23)28(2,3)27(24)30-17;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-12,14-16H,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;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-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;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene has a molecular weight of 818.09 g/mol, XLogP of 11.51, 8 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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is sourced from PubChem (CID 168816202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).