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

C45H47IrN2O3- — CID 171581352

IUPAC(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1c(-c2ncnc3c4c(oc23)CCc2ccccc2-4)cc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C30H19N2O.C15H28O2.Ir/c1-2-8-19(9-3-1)25-17-22(16-21-11-5-6-12-23(21)25)28-30-29(32-18-31-28)27-24-13-7-4-10-20(24)14-15-26(27)33-30;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-13,17-18H,14-15H2;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyXCXAFDZGZAJTER-SWPBDETKSA-N
MW856.10 g/mol
LogP11.92
Rot. Bonds9

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

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene (PubChem CID 171581352) has the molecular formula C45H47IrN2O3- and a molecular weight of 856.10 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
PubChem CID171581352
Molecular FormulaC45H47IrN2O3-
Molecular Weight856.10 g/mol
Exact Mass856.32
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1c(-c2ncnc3c4c(oc23)CCc2ccccc2-4)cc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C30H19N2O.C15H28O2.Ir/c1-2-8-19(9-3-1)25-17-22(16-21-11-5-6-12-23(21)25)28-30-29(32-18-31-28)27-24-13-7-4-10-20(24)14-15-26(27)33-30;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-13,17-18H,14-15H2;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyXCXAFDZGZAJTER-SWPBDETKSA-N
XLogP11.92
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.10
LogP ≤ 511.92
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;6-(2-methylpropyl)-13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
CID 171581488
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
CID 171581422
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581267
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
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-oxa-6,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581432
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581250
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;12-(4-phenyl-1H-naphthalen-1-id-2-yl)-17-thia-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene
CID 171581382
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581677
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydrobenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171450294
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[f]isoquinoline
CID 171450462
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
[3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 170932091

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene (CID 171581352) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1c(-c2ncnc3c4c(oc23)CCc2ccccc2-4)cc(-c2ccccc2)c2ccccc12.
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene?
The InChIKey is XCXAFDZGZAJTER-SWPBDETKSA-N. The full InChI is InChI=1S/C30H19N2O.C15H28O2.Ir/c1-2-8-19(9-3-1)25-17-22(16-21-11-5-6-12-23(21)25)28-30-29(32-18-31-28)27-24-13-7-4-10-20(24)14-15-26(27)33-30;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-13,17-18H,14-15H2;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;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene?
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene has a molecular weight of 856.10 g/mol, XLogP of 11.92, 9 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;13-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene is sourced from PubChem (CID 171581352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).