[[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium

C54H76HfN6O-4 — CID 140503203

About [[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium

[[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium (PubChem CID 140503203) has the molecular formula C54H76HfN6O-4 and a molecular weight of 1003.73 g/mol. Its IUPAC name is [[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium.

Molecular Properties

• Compound Name: [[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium
• PubChem CID: 140503203
• Molecular Formula: C54H76HfN6O-4
• Molecular Weight: 1003.73 g/mol
• Exact Mass: 1004.56
• IUPAC Name: [[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium
• SMILES: CCc1oc2ccccc2c1-c1cn(Cc2ccccc2)c(C([N-]c2c(C(C)C)cccc2C(C)C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)n1.C[N-]C.C[N-]C.C[N-]C.[Hf]
• InChI: InChI=1S/C48H58N3O.3C2H6N.Hf/c1-12-42-45(38-21-16-17-24-43(38)52-42)41-28-51(27-34-19-14-13-15-20-34)48(49-41)47(50-46-36(30(4)5)22-18-23-37(46)31(6)7)44-39(32(8)9)25-35(29(2)3)26-40(44)33(10)11;3*1-3-2;/h13-26,28-33,47H,12,27H2,1-11H3;3*1-2H3;/q4*-1
• InChIKey: QDLQIRSFWYWDIU-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 87.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.73
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium?

The IUPAC name of [[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium (CID 140503203) is [[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium.

What is the SMILES notation for [[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium?

The canonical SMILES for [[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium is CCc1oc2ccccc2c1-c1cn(Cc2ccccc2)c(C([N-]c2c(C(C)C)cccc2C(C)C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)n1.C[N-]C.C[N-]C.C[N-]C.[Hf].

What is the InChIKey of [[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium?

The InChIKey is QDLQIRSFWYWDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N3O.3C2H6N.Hf/c1-12-42-45(38-21-16-17-24-43(38)52-42)41-28-51(27-34-19-14-13-15-20-34)48(49-41)47(50-46-36(30(4)5)22-18-23-37(46)31(6)7)44-39(32(8)9)25-35(29(2)3)26-40(44)33(10)11;3*1-3-2;/h13-26,28-33,47H,12,27H2,1-11H3;3*1-2H3;/q4*-1;.

What are the key properties of [[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium?

[[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium has a molecular weight of 1003.73 g/mol, XLogP of 16.18, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium is sourced from PubChem (CID 140503203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).