(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

C45H47IrN2O2S- — CID 171581382

About (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

(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 (PubChem CID 171581382) has the molecular formula C45H47IrN2O2S- and a molecular weight of 872.17 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 171581382
• Molecular Formula: C45H47IrN2O2S-
• Molecular Weight: 872.17 g/mol
• Exact Mass: 872.30
• IUPAC Name: (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
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1c(-c2nccc3sc4c(c23)CCc2cnccc2-4)cc(-c2ccccc2)c2ccccc12
• InChI: InChI=1S/C30H19N2S.C15H28O2.Ir/c1-2-6-19(7-3-1)26-17-22(16-20-8-4-5-9-23(20)26)29-28-25-11-10-21-18-31-14-12-24(21)30(25)33-27(28)13-15-32-29;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-9,12-15,17-18H,10-11H2;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: GRYLNGTWOFXKPT-SWPBDETKSA-N
• XLogP: 12.39
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.17
LogP ≤ 5	12.39
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;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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1c(-c2nccc3sc4c(c23)CCc2cnccc2-4)cc(-c2ccccc2)c2ccccc12.

What is the InChIKey of (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?

The InChIKey is GRYLNGTWOFXKPT-SWPBDETKSA-N. The full InChI is InChI=1S/C30H19N2S.C15H28O2.Ir/c1-2-6-19(7-3-1)26-17-22(16-20-8-4-5-9-23(20)26)29-28-25-11-10-21-18-31-14-12-24(21)30(25)33-27(28)13-15-32-29;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-9,12-15,17-18H,10-11H2;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;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?

(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 has a molecular weight of 872.17 g/mol, XLogP of 12.39, 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;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 is sourced from PubChem (CID 171581382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).