(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

C49H55IrN2O3- — CID 171581488

About (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

(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 (PubChem CID 171581488) has the molecular formula C49H55IrN2O3- and a molecular weight of 912.21 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 171581488
• Molecular Formula: C49H55IrN2O3-
• Molecular Weight: 912.21 g/mol
• Exact Mass: 912.38
• IUPAC Name: (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
• SMILES: CC(C)Cc1cccc2c1CCc1oc3c(-c4[c-]c5ccccc5c(-c5ccccc5)c4)ncnc3c1-2.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
• InChI: InChI=1S/C34H27N2O.C15H28O2.Ir/c1-21(2)17-23-12-8-14-28-27(23)15-16-30-31(28)33-34(37-30)32(35-20-36-33)25-18-24-11-6-7-13-26(24)29(19-25)22-9-4-3-5-10-22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-14,19-21H,15-17H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: SAAXGDKRZUEYGI-SWPBDETKSA-N
• XLogP: 13.12
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.21
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)Cc1cccc2c1CCc1oc3c(-c4[c-]c5ccccc5c(-c5ccccc5)c4)ncnc3c1-2.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].

What is the InChIKey of (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?

The InChIKey is SAAXGDKRZUEYGI-SWPBDETKSA-N. The full InChI is InChI=1S/C34H27N2O.C15H28O2.Ir/c1-21(2)17-23-12-8-14-28-27(23)15-16-30-31(28)33-34(37-30)32(35-20-36-33)25-18-24-11-6-7-13-26(24)29(19-25)22-9-4-3-5-10-22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-14,19-21H,15-17H2,1-2H3;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;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?

(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 has a molecular weight of 912.21 g/mol, XLogP of 13.12, 11 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;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 is sourced from PubChem (CID 171581488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).