4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;5-[2,6-di(propan-2-yl)phenyl]-6-[7-(3-methylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-e][1,2,4]triazine;iridium

C51H45FIrN6O3-2 — CID 164826633

About 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;5-[2,6-di(propan-2-yl)phenyl]-6-[7-(3-methylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-e][1,2,4]triazine;iridium

4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;5-[2,6-di(propan-2-yl)phenyl]-6-[7-(3-methylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-e][1,2,4]triazine;iridium (PubChem CID 164826633) has the molecular formula C51H45FIrN6O3-2 and a molecular weight of 1001.17 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;5-[2,6-di(propan-2-yl)phenyl]-6-[7-(3-methylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-e][1,2,4]triazine;iridium.

Molecular Properties

• Compound Name: 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;5-[2,6-di(propan-2-yl)phenyl]-6-[7-(3-methylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-e][1,2,4]triazine;iridium
• PubChem CID: 164826633
• Molecular Formula: C51H45FIrN6O3-2
• Molecular Weight: 1001.17 g/mol
• Exact Mass: 1001.32
• IUPAC Name: 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;5-[2,6-di(propan-2-yl)phenyl]-6-[7-(3-methylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-e][1,2,4]triazine;iridium
• SMILES: CC(C)(C)c1ccc(-c2[c-]cc(C(=O)O)cc2F)nc1.Cc1cccc(-c2ccc3c(c2)oc2c(-c4nc5nncnc5n4-c4c(C(C)C)cccc4C(C)C)[c-]ccc23)c1.[Ir]
• InChI: InChI=1S/C35H30N5O.C16H15FNO2.Ir/c1-20(2)25-11-7-12-26(21(3)4)31(25)40-34(38-33-35(40)36-19-37-39-33)29-14-8-13-28-27-16-15-24(18-30(27)41-32(28)29)23-10-6-9-22(5)17-23;1-16(2,3)11-5-7-14(18-9-11)12-6-4-10(15(19)20)8-13(12)17;/h6-13,15-21H,1-5H3;4-5,7-9H,1-3H3,(H,19,20);/q2*-1
• InChIKey: JBKBSAWJDGEXNQ-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 119.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.17
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;5-[2,6-di(propan-2-yl)phenyl]-6-[7-(3-methylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-e][1,2,4]triazine;iridium?

The IUPAC name of 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;5-[2,6-di(propan-2-yl)phenyl]-6-[7-(3-methylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-e][1,2,4]triazine;iridium (CID 164826633) is 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;5-[2,6-di(propan-2-yl)phenyl]-6-[7-(3-methylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-e][1,2,4]triazine;iridium.

What is the SMILES notation for 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;5-[2,6-di(propan-2-yl)phenyl]-6-[7-(3-methylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-e][1,2,4]triazine;iridium?

The canonical SMILES for 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;5-[2,6-di(propan-2-yl)phenyl]-6-[7-(3-methylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-e][1,2,4]triazine;iridium is CC(C)(C)c1ccc(-c2[c-]cc(C(=O)O)cc2F)nc1.Cc1cccc(-c2ccc3c(c2)oc2c(-c4nc5nncnc5n4-c4c(C(C)C)cccc4C(C)C)[c-]ccc23)c1.[Ir].

What is the InChIKey of 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;5-[2,6-di(propan-2-yl)phenyl]-6-[7-(3-methylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-e][1,2,4]triazine;iridium?

The InChIKey is JBKBSAWJDGEXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N5O.C16H15FNO2.Ir/c1-20(2)25-11-7-12-26(21(3)4)31(25)40-34(38-33-35(40)36-19-37-39-33)29-14-8-13-28-27-16-15-24(18-30(27)41-32(28)29)23-10-6-9-22(5)17-23;1-16(2,3)11-5-7-14(18-9-11)12-6-4-10(15(19)20)8-13(12)17;/h6-13,15-21H,1-5H3;4-5,7-9H,1-3H3,(H,19,20);/q2*-1;.

What are the key properties of 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;5-[2,6-di(propan-2-yl)phenyl]-6-[7-(3-methylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-e][1,2,4]triazine;iridium?

4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;5-[2,6-di(propan-2-yl)phenyl]-6-[7-(3-methylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-e][1,2,4]triazine;iridium has a molecular weight of 1001.17 g/mol, XLogP of 12.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;5-[2,6-di(propan-2-yl)phenyl]-6-[7-(3-methylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-e][1,2,4]triazine;iridium is sourced from PubChem (CID 164826633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).