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

C43H50IrN3O2- — CID 168815827

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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(3H-naphthalen-3-id-2-yl)-11,14-di(propan-2-yl)-11,13,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 168815827) has the molecular formula C43H50IrN3O2- and a molecular weight of 833.11 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(3H-naphthalen-3-id-2-yl)-11,14-di(propan-2-yl)-11,13,15-triazatetracyclo[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-hydroxynon-5-en-4-one;iridium;16-(3H-naphthalen-3-id-2-yl)-11,14-di(propan-2-yl)-11,13,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 168815827
• Molecular Formula: C43H50IrN3O2-
• Molecular Weight: 833.11 g/mol
• Exact Mass: 833.35
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(3H-naphthalen-3-id-2-yl)-11,14-di(propan-2-yl)-11,13,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: CC(C)c1nc(-c2[c-]cc3ccccc3c2)c2c3c4ccccc4ccc3n(C(C)C)c2n1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C30H26N3.C13H24O2.Ir/c1-18(2)29-31-28(23-14-13-20-9-5-6-11-22(20)17-23)27-26-24-12-8-7-10-21(24)15-16-25(26)33(19(3)4)30(27)32-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-13,15-19H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: PZTMRPJKAPHVIP-DZTQYQPZSA-N
• XLogP: 11.93
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.11
LogP ≤ 5	11.93
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-hydroxynon-5-en-4-one;iridium;16-(3H-naphthalen-3-id-2-yl)-11,14-di(propan-2-yl)-11,13,15-triazatetracyclo[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-hydroxynon-5-en-4-one;iridium;16-(3H-naphthalen-3-id-2-yl)-11,14-di(propan-2-yl)-11,13,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 168815827) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(3H-naphthalen-3-id-2-yl)-11,14-di(propan-2-yl)-11,13,15-triazatetracyclo[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-hydroxynon-5-en-4-one;iridium;16-(3H-naphthalen-3-id-2-yl)-11,14-di(propan-2-yl)-11,13,15-triazatetracyclo[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-hydroxynon-5-en-4-one;iridium;16-(3H-naphthalen-3-id-2-yl)-11,14-di(propan-2-yl)-11,13,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is CC(C)c1nc(-c2[c-]cc3ccccc3c2)c2c3c4ccccc4ccc3n(C(C)C)c2n1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(3H-naphthalen-3-id-2-yl)-11,14-di(propan-2-yl)-11,13,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is PZTMRPJKAPHVIP-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H26N3.C13H24O2.Ir/c1-18(2)29-31-28(23-14-13-20-9-5-6-11-22(20)17-23)27-26-24-12-8-7-10-21(24)15-16-25(26)33(19(3)4)30(27)32-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-13,15-19H,1-4H3;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;iridium;16-(3H-naphthalen-3-id-2-yl)-11,14-di(propan-2-yl)-11,13,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(3H-naphthalen-3-id-2-yl)-11,14-di(propan-2-yl)-11,13,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 833.11 g/mol, XLogP of 11.93, 10 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-hydroxynon-5-en-4-one;iridium;16-(3H-naphthalen-3-id-2-yl)-11,14-di(propan-2-yl)-11,13,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 168815827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).