About hafnium(4+);methanidylbenzene;(2-methyl-4-propan-2-ylphenyl)-[(2-phenylphenyl)-(6-phenyl-2-pyridinyl)methyl]azanide
hafnium(4+);methanidylbenzene;(2-methyl-4-propan-2-ylphenyl)-[(2-phenylphenyl)-(6-phenyl-2-pyridinyl)methyl]azanide (PubChem CID 58662933) has the molecular formula C55H52HfN2
and a molecular weight of 919.53 g/mol. Its IUPAC name is hafnium(4+);methanidylbenzene;(2-methyl-4-propan-2-ylphenyl)-[(2-phenylphenyl)-(6-phenyl-2-pyridinyl)methyl]azanide.
Molecular Properties
| Compound Name | hafnium(4+);methanidylbenzene;(2-methyl-4-propan-2-ylphenyl)-[(2-phenylphenyl)-(6-phenyl-2-pyridinyl)methyl]azanide |
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| PubChem CID | 58662933 |
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| Molecular Formula | C55H52HfN2 |
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| Molecular Weight | 919.53 g/mol |
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| Exact Mass | 920.36 |
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| IUPAC Name | hafnium(4+);methanidylbenzene;(2-methyl-4-propan-2-ylphenyl)-[(2-phenylphenyl)-(6-phenyl-2-pyridinyl)methyl]azanide |
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| SMILES | Cc1cc(C(C)C)ccc1[N-]C(c1cccc(-c2ccccc2)n1)c1ccccc1-c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4] |
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| InChI | InChI=1S/C34H31N2.3C7H7.Hf/c1-24(2)28-21-22-31(25(3)23-28)36-34(30-18-11-10-17-29(30)26-13-6-4-7-14-26)33-20-12-19-32(35-33)27-15-8-5-9-16-27;3*1-7-5-3-2-4-6-7;/h4-24,34H,1-3H3;3*2-6H,1H2;/q4*-1;+4 |
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| InChIKey | ZUDGRRAKBWYHDZ-UHFFFAOYSA-N |
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| XLogP | 15.25 |
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| TPSA | 26.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 919.53 |
| LogP ≤ 5 | 15.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of hafnium(4+);methanidylbenzene;(2-methyl-4-propan-2-ylphenyl)-[(2-phenylphenyl)-(6-phenyl-2-pyridinyl)methyl]azanide?
The IUPAC name of hafnium(4+);methanidylbenzene;(2-methyl-4-propan-2-ylphenyl)-[(2-phenylphenyl)-(6-phenyl-2-pyridinyl)methyl]azanide (CID 58662933) is hafnium(4+);methanidylbenzene;(2-methyl-4-propan-2-ylphenyl)-[(2-phenylphenyl)-(6-phenyl-2-pyridinyl)methyl]azanide.
What is the SMILES notation for hafnium(4+);methanidylbenzene;(2-methyl-4-propan-2-ylphenyl)-[(2-phenylphenyl)-(6-phenyl-2-pyridinyl)methyl]azanide?
The canonical SMILES for hafnium(4+);methanidylbenzene;(2-methyl-4-propan-2-ylphenyl)-[(2-phenylphenyl)-(6-phenyl-2-pyridinyl)methyl]azanide is Cc1cc(C(C)C)ccc1[N-]C(c1cccc(-c2ccccc2)n1)c1ccccc1-c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4].
What is the InChIKey of hafnium(4+);methanidylbenzene;(2-methyl-4-propan-2-ylphenyl)-[(2-phenylphenyl)-(6-phenyl-2-pyridinyl)methyl]azanide?
The InChIKey is ZUDGRRAKBWYHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N2.3C7H7.Hf/c1-24(2)28-21-22-31(25(3)23-28)36-34(30-18-11-10-17-29(30)26-13-6-4-7-14-26)33-20-12-19-32(35-33)27-15-8-5-9-16-27;3*1-7-5-3-2-4-6-7;/h4-24,34H,1-3H3;3*2-6H,1H2;/q4*-1;+4.
What are the key properties of hafnium(4+);methanidylbenzene;(2-methyl-4-propan-2-ylphenyl)-[(2-phenylphenyl)-(6-phenyl-2-pyridinyl)methyl]azanide?
hafnium(4+);methanidylbenzene;(2-methyl-4-propan-2-ylphenyl)-[(2-phenylphenyl)-(6-phenyl-2-pyridinyl)methyl]azanide has a molecular weight of 919.53 g/mol, XLogP of 15.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium(4+);methanidylbenzene;(2-methyl-4-propan-2-ylphenyl)-[(2-phenylphenyl)-(6-phenyl-2-pyridinyl)methyl]azanide is sourced from PubChem (CID 58662933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).