2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine

C50H37F11Ir2N15-4 — CID 153425424

About 2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine

2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine (PubChem CID 153425424) has the molecular formula C50H37F11Ir2N15-4 and a molecular weight of 1441.36 g/mol. Its IUPAC name is 2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine.

Molecular Properties

• Compound Name: 2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine
• PubChem CID: 153425424
• Molecular Formula: C50H37F11Ir2N15-4
• Molecular Weight: 1441.36 g/mol
• Exact Mass: 1442.25
• IUPAC Name: 2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine
• SMILES: CC(C)(C)c1n[c-]c(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cn1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.FC(F)(F)c1cnc(-c2cccc(-c3nc(C(F)(F)F)n[n-]3)n2)nc1.[Ir+3].[Ir]
• InChI: InChI=1S/C17H14F3N5.C13H5F6N6.2C10H9FN2.2Ir/c1-16(2,3)15-21-8-10(9-22-15)11-5-4-6-12(23-11)13-7-14(25-24-13)17(18,19)20;14-12(15,16)6-4-20-9(21-5-6)7-2-1-3-8(22-7)10-23-11(25-24-10)13(17,18)19;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h4-8H,1-3H3;1-5H;2*2-4,6-8H,1H3;;/q-2;-1;2*-2;;+3
• InChIKey: AJGIRWUCLCLLGX-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 157.17 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.36
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine?

The IUPAC name of 2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine (CID 153425424) is 2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine.

What is the SMILES notation for 2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine?

The canonical SMILES for 2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine is CC(C)(C)c1n[c-]c(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cn1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.FC(F)(F)c1cnc(-c2cccc(-c3nc(C(F)(F)F)n[n-]3)n2)nc1.[Ir+3].[Ir].

What is the InChIKey of 2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine?

The InChIKey is AJGIRWUCLCLLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5.C13H5F6N6.2C10H9FN2.2Ir/c1-16(2,3)15-21-8-10(9-22-15)11-5-4-6-12(23-11)13-7-14(25-24-13)17(18,19)20;14-12(15,16)6-4-20-9(21-5-6)7-2-1-3-8(22-7)10-23-11(25-24-10)13(17,18)19;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h4-8H,1-3H3;1-5H;2*2-4,6-8H,1H3;;/q-2;-1;2*-2;;+3.

What are the key properties of 2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine?

2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine has a molecular weight of 1441.36 g/mol, XLogP of 10.60, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine is sourced from PubChem (CID 153425424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).