iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole

C31H29IrN4O — CID 153493078

About iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole

iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole (PubChem CID 153493078) has the molecular formula C31H29IrN4O and a molecular weight of 665.82 g/mol. Its IUPAC name is iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole.

Molecular Properties

• Compound Name: iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
• PubChem CID: 153493078
• Molecular Formula: C31H29IrN4O
• Molecular Weight: 665.82 g/mol
• Exact Mass: 666.20
• IUPAC Name: iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
• SMILES: CC(C)c1cc[c-]c(N2[CH-]N(C(C)C)c3ccccc32)c1.[Ir+3].[c-]1ncccc1-c1noc2ccccc12
• InChI: InChI=1S/C19H22N2.C12H7N2O.Ir/c1-14(2)16-8-7-9-17(12-16)21-13-20(15(3)4)18-10-5-6-11-19(18)21;1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;/h5-8,10-15H,1-4H3;1-7H;/q-2;-1;+3
• InChIKey: OOADOYQNKZQQOZ-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 45.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.82
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

The IUPAC name of iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole (CID 153493078) is iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole.

What is the SMILES notation for iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

The canonical SMILES for iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole is CC(C)c1cc[c-]c(N2[CH-]N(C(C)C)c3ccccc32)c1.[Ir+3].[c-]1ncccc1-c1noc2ccccc12.

What is the InChIKey of iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

The InChIKey is OOADOYQNKZQQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2.C12H7N2O.Ir/c1-14(2)16-8-7-9-17(12-16)21-13-20(15(3)4)18-10-5-6-11-19(18)21;1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;/h5-8,10-15H,1-4H3;1-7H;/q-2;-1;+3.

What are the key properties of iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole has a molecular weight of 665.82 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole is sourced from PubChem (CID 153493078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).