2-tert-butyl-4-(4-tert-butyl-3H-pyridin-3-id-2-yl)pyrimidine;2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)pyrimidine;tris(2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)-5H-pyrimidin-5-ide);bis(iridium(3+));bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

C103H121F6Ir2N21 — CID 161223769

About 2-tert-butyl-4-(4-tert-butyl-3H-pyridin-3-id-2-yl)pyrimidine;2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)pyrimidine;tris(2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)-5H-pyrimidin-5-ide);bis(iridium(3+));bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

2-tert-butyl-4-(4-tert-butyl-3H-pyridin-3-id-2-yl)pyrimidine;2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)pyrimidine;tris(2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)-5H-pyrimidin-5-ide);bis(iridium(3+));bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 161223769) has the molecular formula C103H121F6Ir2N21 and a molecular weight of 2151.67 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-tert-butyl-3H-pyridin-3-id-2-yl)pyrimidine;2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)pyrimidine;tris(2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)-5H-pyrimidin-5-ide);bis(iridium(3+));bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

Molecular Properties

• Compound Name: 2-tert-butyl-4-(4-tert-butyl-3H-pyridin-3-id-2-yl)pyrimidine;2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)pyrimidine;tris(2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)-5H-pyrimidin-5-ide);bis(iridium(3+));bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
• PubChem CID: 161223769
• Molecular Formula: C103H121F6Ir2N21
• Molecular Weight: 2151.67 g/mol
• Exact Mass: 2151.93
• IUPAC Name: 2-tert-butyl-4-(4-tert-butyl-3H-pyridin-3-id-2-yl)pyrimidine;2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)pyrimidine;tris(2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)-5H-pyrimidin-5-ide);bis(iridium(3+));bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
• SMILES: CC(C)(C)c1[c-]c(-c2ccnc(C(C)(C)C)n2)ncc1.CC(C)(C)c1ccnc(-c2[c-]cnc(C(C)(C)C)n2)c1.CC(C)(C)c1ccnc(-c2[c-]cnc(C(C)(C)C)n2)c1.CC(C)(C)c1ccnc(-c2[c-]cnc(C(C)(C)C)n2)c1.CC(C)(C)c1ccnc(-c2ccnc(C(C)(C)C)n2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C17H23N3.4C17H22N3.2C9H5F3N3.2Ir/c5*1-16(2,3)12-7-9-18-14(11-12)13-8-10-19-15(20-13)17(4,5)6;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;/h7-11H,1-6H3;3*7,9-11H,1-6H3;7-10H,1-6H3;2*1-5H;;/q;6*-1;2*+3
• InChIKey: NXCIWKVLJONCSB-UHFFFAOYSA-N
• XLogP: 24.10
• TPSA: 273.11 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2151.67
LogP ≤ 5	24.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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-4-(4-tert-butyl-3H-pyridin-3-id-2-yl)pyrimidine;2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)pyrimidine;tris(2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)-5H-pyrimidin-5-ide);bis(iridium(3+));bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?

The IUPAC name of 2-tert-butyl-4-(4-tert-butyl-3H-pyridin-3-id-2-yl)pyrimidine;2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)pyrimidine;tris(2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)-5H-pyrimidin-5-ide);bis(iridium(3+));bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 161223769) is 2-tert-butyl-4-(4-tert-butyl-3H-pyridin-3-id-2-yl)pyrimidine;2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)pyrimidine;tris(2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)-5H-pyrimidin-5-ide);bis(iridium(3+));bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

What is the SMILES notation for 2-tert-butyl-4-(4-tert-butyl-3H-pyridin-3-id-2-yl)pyrimidine;2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)pyrimidine;tris(2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)-5H-pyrimidin-5-ide);bis(iridium(3+));bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?

The canonical SMILES for 2-tert-butyl-4-(4-tert-butyl-3H-pyridin-3-id-2-yl)pyrimidine;2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)pyrimidine;tris(2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)-5H-pyrimidin-5-ide);bis(iridium(3+));bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is CC(C)(C)c1[c-]c(-c2ccnc(C(C)(C)C)n2)ncc1.CC(C)(C)c1ccnc(-c2[c-]cnc(C(C)(C)C)n2)c1.CC(C)(C)c1ccnc(-c2[c-]cnc(C(C)(C)C)n2)c1.CC(C)(C)c1ccnc(-c2[c-]cnc(C(C)(C)C)n2)c1.CC(C)(C)c1ccnc(-c2ccnc(C(C)(C)C)n2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].[Ir+3].

What is the InChIKey of 2-tert-butyl-4-(4-tert-butyl-3H-pyridin-3-id-2-yl)pyrimidine;2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)pyrimidine;tris(2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)-5H-pyrimidin-5-ide);bis(iridium(3+));bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?

The InChIKey is NXCIWKVLJONCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3.4C17H22N3.2C9H5F3N3.2Ir/c5*1-16(2,3)12-7-9-18-14(11-12)13-8-10-19-15(20-13)17(4,5)6;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;/h7-11H,1-6H3;3*7,9-11H,1-6H3;7-10H,1-6H3;2*1-5H;;/q;6*-1;2*+3.

What are the key properties of 2-tert-butyl-4-(4-tert-butyl-3H-pyridin-3-id-2-yl)pyrimidine;2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)pyrimidine;tris(2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)-5H-pyrimidin-5-ide);bis(iridium(3+));bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?

2-tert-butyl-4-(4-tert-butyl-3H-pyridin-3-id-2-yl)pyrimidine;2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)pyrimidine;tris(2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)-5H-pyrimidin-5-ide);bis(iridium(3+));bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 2151.67 g/mol, XLogP of 24.10, 7 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-(4-tert-butyl-3H-pyridin-3-id-2-yl)pyrimidine;2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)pyrimidine;tris(2-tert-butyl-4-(4-tert-butyl-2-pyridinyl)-5H-pyrimidin-5-ide);bis(iridium(3+));bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 161223769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).