bis(2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine

C76H83IrN6O2 — CID 86278091

About bis(2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine

bis(2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine (PubChem CID 86278091) has the molecular formula C76H83IrN6O2 and a molecular weight of 1304.76 g/mol. Its IUPAC name is bis(2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine.

Molecular Properties

• Compound Name: bis(2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine
• PubChem CID: 86278091
• Molecular Formula: C76H83IrN6O2
• Molecular Weight: 1304.76 g/mol
• Exact Mass: 1304.62
• IUPAC Name: bis(2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine
• SMILES: CCCCCCc1cc(CCCCCC)cc(-c2ccc[c-]c2-c2nc3ccccc3o2)c1.CCCCCCc1cc(CCCCCC)cc(-c2ccc[c-]c2-c2nc3ccccc3o2)c1.[Ir+3].c1ccc(Nc2cc(-c3ccccn3)[n-]n2)cc1
• InChI: InChI=1S/2C31H36NO.C14H11N4.Ir/c2*1-3-5-7-9-15-24-21-25(16-10-8-6-4-2)23-26(22-24)27-17-11-12-18-28(27)31-32-29-19-13-14-20-30(29)33-31;1-2-6-11(7-3-1)16-14-10-13(17-18-14)12-8-4-5-9-15-12;/h2*11-14,17,19-23H,3-10,15-16H2,1-2H3;1-10H,(H-,16,17,18);/q3*-1;+3
• InChIKey: OXXWWQJCGRTNPW-UHFFFAOYSA-N
• XLogP: 21.26
• TPSA: 103.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1304.76
LogP ≤ 5	21.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine?

The IUPAC name of bis(2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine (CID 86278091) is bis(2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine.

What is the SMILES notation for bis(2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine?

The canonical SMILES for bis(2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine is CCCCCCc1cc(CCCCCC)cc(-c2ccc[c-]c2-c2nc3ccccc3o2)c1.CCCCCCc1cc(CCCCCC)cc(-c2ccc[c-]c2-c2nc3ccccc3o2)c1.[Ir+3].c1ccc(Nc2cc(-c3ccccn3)[n-]n2)cc1.

What is the InChIKey of bis(2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine?

The InChIKey is OXXWWQJCGRTNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H36NO.C14H11N4.Ir/c2*1-3-5-7-9-15-24-21-25(16-10-8-6-4-2)23-26(22-24)27-17-11-12-18-28(27)31-32-29-19-13-14-20-30(29)33-31;1-2-6-11(7-3-1)16-14-10-13(17-18-14)12-8-4-5-9-15-12;/h2*11-14,17,19-23H,3-10,15-16H2,1-2H3;1-10H,(H-,16,17,18);/q3*-1;+3.

What are the key properties of bis(2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine?

bis(2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine has a molecular weight of 1304.76 g/mol, XLogP of 21.26, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[2-(3,5-dihexylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole);iridium(3+);N-phenyl-5-pyridin-2-ylpyrazol-1-id-3-amine is sourced from PubChem (CID 86278091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).