About hafnium(4+);methanidylbenzene;[1-(2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]azanide
hafnium(4+);methanidylbenzene;[1-(2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]azanide (PubChem CID 140748513) has the molecular formula C40H43HfN3O
and a molecular weight of 760.29 g/mol. Its IUPAC name is hafnium(4+);methanidylbenzene;[1-(2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]azanide.
Molecular Properties
| Compound Name | hafnium(4+);methanidylbenzene;[1-(2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]azanide |
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| PubChem CID | 140748513 |
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| Molecular Formula | C40H43HfN3O |
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| Molecular Weight | 760.29 g/mol |
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| Exact Mass | 761.29 |
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| IUPAC Name | hafnium(4+);methanidylbenzene;[1-(2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]azanide |
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| SMILES | COc1ccccc1N1CCN(c2c(C)cc(C)cc2C)C1=[N-].[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4] |
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| InChI | InChI=1S/C19H22N3O.3C7H7.Hf/c1-13-11-14(2)18(15(3)12-13)22-10-9-21(19(22)20)16-7-5-6-8-17(16)23-4;3*1-7-5-3-2-4-6-7;/h5-8,11-12H,9-10H2,1-4H3;3*2-6H,1H2;/q4*-1;+4 |
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| InChIKey | BZBJTBUZXPHXQG-UHFFFAOYSA-N |
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| XLogP | 9.48 |
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| TPSA | 38.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 760.29 |
| LogP ≤ 5 | 9.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of hafnium(4+);methanidylbenzene;[1-(2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]azanide?
The IUPAC name of hafnium(4+);methanidylbenzene;[1-(2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]azanide (CID 140748513) is hafnium(4+);methanidylbenzene;[1-(2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]azanide.
What is the SMILES notation for hafnium(4+);methanidylbenzene;[1-(2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]azanide?
The canonical SMILES for hafnium(4+);methanidylbenzene;[1-(2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]azanide is COc1ccccc1N1CCN(c2c(C)cc(C)cc2C)C1=[N-].[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4].
What is the InChIKey of hafnium(4+);methanidylbenzene;[1-(2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]azanide?
The InChIKey is BZBJTBUZXPHXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3O.3C7H7.Hf/c1-13-11-14(2)18(15(3)12-13)22-10-9-21(19(22)20)16-7-5-6-8-17(16)23-4;3*1-7-5-3-2-4-6-7;/h5-8,11-12H,9-10H2,1-4H3;3*2-6H,1H2;/q4*-1;+4.
What are the key properties of hafnium(4+);methanidylbenzene;[1-(2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]azanide?
hafnium(4+);methanidylbenzene;[1-(2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]azanide has a molecular weight of 760.29 g/mol, XLogP of 9.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium(4+);methanidylbenzene;[1-(2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]azanide is sourced from PubChem (CID 140748513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).