(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium

C36H44F3IrN2O2S- — CID 153428525

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium (PubChem CID 153428525) has the molecular formula C36H44F3IrN2O2S- and a molecular weight of 818.04 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
• PubChem CID: 153428525
• Molecular Formula: C36H44F3IrN2O2S-
• Molecular Weight: 818.04 g/mol
• Exact Mass: 818.27
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ncnc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C23H20F3N2S.C13H24O2.Ir/c1-13-8-14(2)10-16(9-13)18-21-19(28-12-27-18)17-7-5-6-15(20(17)29-21)11-22(3,4)23(24,25)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-9,12H,11H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: IFYAXYBTQNTLTD-DZTQYQPZSA-N
• XLogP: 10.93
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.04
LogP ≤ 5	10.93
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;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium (CID 153428525) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ncnc3c2sc2c(CC(C)(C)C(F)(F)F)cccc23)cc(C)c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium?

The InChIKey is IFYAXYBTQNTLTD-DZTQYQPZSA-N. The full InChI is InChI=1S/C23H20F3N2S.C13H24O2.Ir/c1-13-8-14(2)10-16(9-13)18-21-19(28-12-27-18)17-7-5-6-15(20(17)29-21)11-22(3,4)23(24,25)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-9,12H,11H2,1-4H3;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;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium has a molecular weight of 818.04 g/mol, XLogP of 10.93, 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;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium is sourced from PubChem (CID 153428525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).