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

C39H49F3IrN3O2S- — CID 156665228

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

2-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156665228) has the molecular formula C39H49F3IrN3O2S- and a molecular weight of 873.12 g/mol. Its IUPAC name is 2-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 2-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 156665228
• Molecular Formula: C39H49F3IrN3O2S-
• Molecular Weight: 873.12 g/mol
• Exact Mass: 873.31
• IUPAC Name: 2-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1cc(-c2cc(-c3nc(CC(C)(C)C(F)(F)F)cs3)ncn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C26H25F3N3S.C13H24O2.Ir/c1-24(2,3)20-11-17(10-16-8-6-7-9-19(16)20)21-12-22(31-15-30-21)23-32-18(14-33-23)13-25(4,5)26(27,28)29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11-12,14-15H,13H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: GYIZVWCZLWOTOK-DZTQYQPZSA-N
• XLogP: 11.52
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.12
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156665228) is 2-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

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

The canonical SMILES for 2-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2cc(-c3nc(CC(C)(C)C(F)(F)F)cs3)ncn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

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

The InChIKey is GYIZVWCZLWOTOK-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H25F3N3S.C13H24O2.Ir/c1-24(2,3)20-11-17(10-16-8-6-7-9-19(16)20)21-12-22(31-15-30-21)23-32-18(14-33-23)13-25(4,5)26(27,28)29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11-12,14-15H,13H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

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

2-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 873.12 g/mol, XLogP of 11.52, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156665228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).