About 3-[[3-(3-bromo-2,5-dichlorophenoxy)-5-phenylphenyl]-diphenylmethyl]-N-(4-tert-butylphenyl)-5-phenylaniline
3-[[3-(3-bromo-2,5-dichlorophenoxy)-5-phenylphenyl]-diphenylmethyl]-N-(4-tert-butylphenyl)-5-phenylaniline (PubChem CID 155010169) has the molecular formula C53H42BrCl2NO
and a molecular weight of 859.74 g/mol. Its IUPAC name is 3-[[3-(3-bromo-2,5-dichlorophenoxy)-5-phenylphenyl]-diphenylmethyl]-N-(4-tert-butylphenyl)-5-phenylaniline.
Molecular Properties
| Compound Name | 3-[[3-(3-bromo-2,5-dichlorophenoxy)-5-phenylphenyl]-diphenylmethyl]-N-(4-tert-butylphenyl)-5-phenylaniline |
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| PubChem CID | 155010169 |
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| Molecular Formula | C53H42BrCl2NO |
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| Molecular Weight | 859.74 g/mol |
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| Exact Mass | 857.18 |
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| IUPAC Name | 3-[[3-(3-bromo-2,5-dichlorophenoxy)-5-phenylphenyl]-diphenylmethyl]-N-(4-tert-butylphenyl)-5-phenylaniline |
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| SMILES | CC(C)(C)c1ccc(Nc2cc(-c3ccccc3)cc(C(c3ccccc3)(c3ccccc3)c3cc(Oc4cc(Cl)cc(Br)c4Cl)cc(-c4ccccc4)c3)c2)cc1 |
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| InChI | InChI=1S/C53H42BrCl2NO/c1-52(2,3)40-24-26-46(27-25-40)57-47-30-38(36-16-8-4-9-17-36)28-43(32-47)53(41-20-12-6-13-21-41,42-22-14-7-15-23-42)44-29-39(37-18-10-5-11-19-37)31-48(33-44)58-50-35-45(55)34-49(54)51(50)56/h4-35,57H,1-3H3 |
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| InChIKey | QGPXZUPCAGHGPN-UHFFFAOYSA-N |
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| XLogP | 16.31 |
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| TPSA | 21.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 10 |
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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 | 859.74 |
| LogP ≤ 5 | 16.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3-(3-bromo-2,5-dichlorophenoxy)-5-phenylphenyl]-diphenylmethyl]-N-(4-tert-butylphenyl)-5-phenylaniline?
The IUPAC name of 3-[[3-(3-bromo-2,5-dichlorophenoxy)-5-phenylphenyl]-diphenylmethyl]-N-(4-tert-butylphenyl)-5-phenylaniline (CID 155010169) is 3-[[3-(3-bromo-2,5-dichlorophenoxy)-5-phenylphenyl]-diphenylmethyl]-N-(4-tert-butylphenyl)-5-phenylaniline.
What is the SMILES notation for 3-[[3-(3-bromo-2,5-dichlorophenoxy)-5-phenylphenyl]-diphenylmethyl]-N-(4-tert-butylphenyl)-5-phenylaniline?
The canonical SMILES for 3-[[3-(3-bromo-2,5-dichlorophenoxy)-5-phenylphenyl]-diphenylmethyl]-N-(4-tert-butylphenyl)-5-phenylaniline is CC(C)(C)c1ccc(Nc2cc(-c3ccccc3)cc(C(c3ccccc3)(c3ccccc3)c3cc(Oc4cc(Cl)cc(Br)c4Cl)cc(-c4ccccc4)c3)c2)cc1.
What is the InChIKey of 3-[[3-(3-bromo-2,5-dichlorophenoxy)-5-phenylphenyl]-diphenylmethyl]-N-(4-tert-butylphenyl)-5-phenylaniline?
The InChIKey is QGPXZUPCAGHGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42BrCl2NO/c1-52(2,3)40-24-26-46(27-25-40)57-47-30-38(36-16-8-4-9-17-36)28-43(32-47)53(41-20-12-6-13-21-41,42-22-14-7-15-23-42)44-29-39(37-18-10-5-11-19-37)31-48(33-44)58-50-35-45(55)34-49(54)51(50)56/h4-35,57H,1-3H3.
What are the key properties of 3-[[3-(3-bromo-2,5-dichlorophenoxy)-5-phenylphenyl]-diphenylmethyl]-N-(4-tert-butylphenyl)-5-phenylaniline?
3-[[3-(3-bromo-2,5-dichlorophenoxy)-5-phenylphenyl]-diphenylmethyl]-N-(4-tert-butylphenyl)-5-phenylaniline has a molecular weight of 859.74 g/mol, XLogP of 16.31, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-bromo-2,5-dichlorophenoxy)-5-phenylphenyl]-diphenylmethyl]-N-(4-tert-butylphenyl)-5-phenylaniline is sourced from PubChem (CID 155010169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).