About bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium
bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium (PubChem CID 137225972) has the molecular formula C58H66Cl2N2O4Ti
and a molecular weight of 973.95 g/mol. Its IUPAC name is bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium.
Molecular Properties
| Compound Name | bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium |
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| PubChem CID | 137225972 |
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| Molecular Formula | C58H66Cl2N2O4Ti |
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| Molecular Weight | 973.95 g/mol |
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| Exact Mass | 972.39 |
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| IUPAC Name | bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium |
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| SMILES | C=CCOc1cccc(/N=C/c2cc(C(C)(C)C)cc(C(C)(C)c3ccccc3)c2O)c1.C=CCOc1cccc(/N=C\c2cc(C(C)(C)C)cc(C(C)(C)c3ccccc3)c2O)c1.Cl[Ti]Cl |
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| InChI | InChI=1S/2C29H33NO2.2ClH.Ti/c2*1-7-16-32-25-15-11-14-24(19-25)30-20-21-17-23(28(2,3)4)18-26(27(21)31)29(5,6)22-12-9-8-10-13-22;;;/h2*7-15,17-20,31H,1,16H2,2-6H3;2*1H;/q;;;;+2/p-2/b30-20+;30-20-;;; |
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| InChIKey | OTBJMELDLWNMIM-ZHCBZJAISA-L |
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| XLogP | 16.04 |
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| TPSA | 83.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 67 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 973.95 |
| LogP ≤ 5 | 16.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium?
The IUPAC name of bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium (CID 137225972) is bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium.
What is the SMILES notation for bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium?
The canonical SMILES for bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium is C=CCOc1cccc(/N=C/c2cc(C(C)(C)C)cc(C(C)(C)c3ccccc3)c2O)c1.C=CCOc1cccc(/N=C\c2cc(C(C)(C)C)cc(C(C)(C)c3ccccc3)c2O)c1.Cl[Ti]Cl.
What is the InChIKey of bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium?
The InChIKey is OTBJMELDLWNMIM-ZHCBZJAISA-L. The full InChI is InChI=1S/2C29H33NO2.2ClH.Ti/c2*1-7-16-32-25-15-11-14-24(19-25)30-20-21-17-23(28(2,3)4)18-26(27(21)31)29(5,6)22-12-9-8-10-13-22;;;/h2*7-15,17-20,31H,1,16H2,2-6H3;2*1H;/q;;;;+2/p-2/b30-20+;30-20-;;;.
What are the key properties of bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium?
bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium has a molecular weight of 973.95 g/mol, XLogP of 16.04, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium is sourced from PubChem (CID 137225972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).