4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C₄₂H₄₈F₃IrN₄O₂S₃- — CID 156665392

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156665392) has the molecular formula C₄₂H₄₈F₃IrN₄O₂S₃- and a molecular weight of 986.28 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 156665392
• Molecular Formula: C₄₂H₄₈F₃IrN₄O₂S₃-
• Molecular Weight: 986.28 g/mol
• Exact Mass: 986.25
• IUPAC Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1cc(-c2ncnc3c(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)csc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C29H24F3N4S3.C13H24O2.Ir/c1-27(2,3)19-11-16(10-15-8-6-7-9-17(15)19)21-23-22(34-14-33-21)18(13-37-23)24-36-26-25(39-24)35-20(38-26)12-28(4,5)29(30,31)32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11,13-14H,12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: CMGVZKWWZHDQNR-DZTQYQPZSA-N
• XLogP: 13.34
• TPSA: 88.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.28
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156665392) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2ncnc3c(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)csc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is CMGVZKWWZHDQNR-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H24F3N4S3.C13H24O2.Ir/c1-27(2,3)19-11-16(10-15-8-6-7-9-17(15)19)21-23-22(34-14-33-21)18(13-37-23)24-36-26-25(39-24)35-20(38-26)12-28(4,5)29(30,31)32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11,13-14H,12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 986.28 g/mol, XLogP of 13.34, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156665392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156665392 — identifiers, structure, computed properties (public domain)

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