(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

C43H49IrN2O2S- — CID 168816370

About (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

(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 (PubChem CID 168816370) has the molecular formula C43H49IrN2O2S- and a molecular weight of 850.16 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 168816370
• Molecular Formula: C43H49IrN2O2S-
• Molecular Weight: 850.16 g/mol
• Exact Mass: 850.31
• IUPAC Name: (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
• SMILES: CC(C)Cc1cc(-c2ncnc3c2sc2ccc4ccccc4c23)[c-]c2ccccc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
• InChI: InChI=1S/C28H21N2S.C15H28O2.Ir/c1-17(2)13-20-15-21(14-19-8-4-5-9-22(19)20)26-28-27(30-16-29-26)25-23-10-6-3-7-18(23)11-12-24(25)31-28;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-12,15-17H,13H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: LBNAIMSNWJFWPH-SWPBDETKSA-N
• XLogP: 12.46
• TPSA: 63.08 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	850.16
LogP ≤ 5	12.46
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;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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)Cc1cc(-c2ncnc3c2sc2ccc4ccccc4c23)[c-]c2ccccc12.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;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?

The InChIKey is LBNAIMSNWJFWPH-SWPBDETKSA-N. The full InChI is InChI=1S/C28H21N2S.C15H28O2.Ir/c1-17(2)13-20-15-21(14-19-8-4-5-9-22(19)20)26-28-27(30-16-29-26)25-23-10-6-3-7-18(23)11-12-24(25)31-28;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-12,15-17H,13H2,1-2H3;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;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?

(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 has a molecular weight of 850.16 g/mol, XLogP of 12.46, 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-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 is sourced from PubChem (CID 168816370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).