bis(4-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyrimidine);ethynylbenzene;iridium(3+);platinum(2+);1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine

C48H42F3IrN18Pt — CID 157152089

About bis(4-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyrimidine);ethynylbenzene;iridium(3+);platinum(2+);1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine

bis(4-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyrimidine);ethynylbenzene;iridium(3+);platinum(2+);1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine (PubChem CID 157152089) has the molecular formula C48H42F3IrN18Pt and a molecular weight of 1315.28 g/mol. Its IUPAC name is bis(4-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyrimidine);ethynylbenzene;iridium(3+);platinum(2+);1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine.

Molecular Properties

• Compound Name: bis(4-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyrimidine);ethynylbenzene;iridium(3+);platinum(2+);1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine
• PubChem CID: 157152089
• Molecular Formula: C48H42F3IrN18Pt
• Molecular Weight: 1315.28 g/mol
• Exact Mass: 1315.31
• IUPAC Name: bis(4-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyrimidine);ethynylbenzene;iridium(3+);platinum(2+);1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine
• SMILES: CC(C)(C)c1n[n-]c(-c2ccncn2)n1.CC(C)(C)c1n[n-]c(-c2ccncn2)n1.FC(F)(F)c1cc(-c2ccncn2)[n-]n1.[C-]#Cc1ccccc1.[Ir+3].[Pt+2].[c-]1c(-n2cccn2)cccc1-n1cccn1
• InChI: InChI=1S/C12H9N4.2C10H12N5.C8H4F3N4.C8H5.Ir.Pt/c1-4-11(15-8-2-6-13-15)10-12(5-1)16-9-3-7-14-16;2*1-10(2,3)9-13-8(14-15-9)7-4-5-11-6-12-7;9-8(10,11)7-3-6(14-15-7)5-1-2-12-4-13-5;1-2-8-6-4-3-5-7-8;;/h1-9H;2*4-6H,1-3H3;1-4H;3-7H;;/q5*-1;+3;+2
• InChIKey: DPDUWJASRZHHRJ-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 219.73 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.28
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyrimidine);ethynylbenzene;iridium(3+);platinum(2+);1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine?

The IUPAC name of bis(4-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyrimidine);ethynylbenzene;iridium(3+);platinum(2+);1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine (CID 157152089) is bis(4-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyrimidine);ethynylbenzene;iridium(3+);platinum(2+);1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine.

What is the SMILES notation for bis(4-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyrimidine);ethynylbenzene;iridium(3+);platinum(2+);1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine?

The canonical SMILES for bis(4-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyrimidine);ethynylbenzene;iridium(3+);platinum(2+);1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine is CC(C)(C)c1n[n-]c(-c2ccncn2)n1.CC(C)(C)c1n[n-]c(-c2ccncn2)n1.FC(F)(F)c1cc(-c2ccncn2)[n-]n1.[C-]#Cc1ccccc1.[Ir+3].[Pt+2].[c-]1c(-n2cccn2)cccc1-n1cccn1.

What is the InChIKey of bis(4-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyrimidine);ethynylbenzene;iridium(3+);platinum(2+);1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine?

The InChIKey is DPDUWJASRZHHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N4.2C10H12N5.C8H4F3N4.C8H5.Ir.Pt/c1-4-11(15-8-2-6-13-15)10-12(5-1)16-9-3-7-14-16;2*1-10(2,3)9-13-8(14-15-9)7-4-5-11-6-12-7;9-8(10,11)7-3-6(14-15-7)5-1-2-12-4-13-5;1-2-8-6-4-3-5-7-8;;/h1-9H;2*4-6H,1-3H3;1-4H;3-7H;;/q5*-1;+3;+2.

What are the key properties of bis(4-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyrimidine);ethynylbenzene;iridium(3+);platinum(2+);1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine?

bis(4-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyrimidine);ethynylbenzene;iridium(3+);platinum(2+);1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine has a molecular weight of 1315.28 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyrimidine);ethynylbenzene;iridium(3+);platinum(2+);1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine is sourced from PubChem (CID 157152089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).