About 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[2-(trifluoromethyl)phenyl]indazol-3-yl]benzene-1,3-diamine
2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[2-(trifluoromethyl)phenyl]indazol-3-yl]benzene-1,3-diamine (PubChem CID 175056072) has the molecular formula C39H39F3N4OSi
and a molecular weight of 664.85 g/mol. Its IUPAC name is 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[2-(trifluoromethyl)phenyl]indazol-3-yl]benzene-1,3-diamine.
Molecular Properties
| Compound Name | 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[2-(trifluoromethyl)phenyl]indazol-3-yl]benzene-1,3-diamine |
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| PubChem CID | 175056072 |
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| Molecular Formula | C39H39F3N4OSi |
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| Molecular Weight | 664.85 g/mol |
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| Exact Mass | 664.28 |
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| IUPAC Name | 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[2-(trifluoromethyl)phenyl]indazol-3-yl]benzene-1,3-diamine |
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| SMILES | CC(C)(C)[Si](OCCCn1nc2cc(-c3ccccc3C(F)(F)F)ccc2c1-c1c(N)cccc1N)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C39H39F3N4OSi/c1-38(2,3)48(28-14-6-4-7-15-28,29-16-8-5-9-17-29)47-25-13-24-46-37(36-33(43)20-12-21-34(36)44)31-23-22-27(26-35(31)45-46)30-18-10-11-19-32(30)39(40,41)42/h4-12,14-23,26H,13,24-25,43-44H2,1-3H3 |
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| InChIKey | BSOMEWRIYFVEPK-UHFFFAOYSA-N |
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| XLogP | 8.52 |
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| TPSA | 79.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 664.85 |
| LogP ≤ 5 | 8.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[2-(trifluoromethyl)phenyl]indazol-3-yl]benzene-1,3-diamine?
The IUPAC name of 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[2-(trifluoromethyl)phenyl]indazol-3-yl]benzene-1,3-diamine (CID 175056072) is 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[2-(trifluoromethyl)phenyl]indazol-3-yl]benzene-1,3-diamine.
What is the SMILES notation for 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[2-(trifluoromethyl)phenyl]indazol-3-yl]benzene-1,3-diamine?
The canonical SMILES for 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[2-(trifluoromethyl)phenyl]indazol-3-yl]benzene-1,3-diamine is CC(C)(C)[Si](OCCCn1nc2cc(-c3ccccc3C(F)(F)F)ccc2c1-c1c(N)cccc1N)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[2-(trifluoromethyl)phenyl]indazol-3-yl]benzene-1,3-diamine?
The InChIKey is BSOMEWRIYFVEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N4OSi/c1-38(2,3)48(28-14-6-4-7-15-28,29-16-8-5-9-17-29)47-25-13-24-46-37(36-33(43)20-12-21-34(36)44)31-23-22-27(26-35(31)45-46)30-18-10-11-19-32(30)39(40,41)42/h4-12,14-23,26H,13,24-25,43-44H2,1-3H3.
What are the key properties of 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[2-(trifluoromethyl)phenyl]indazol-3-yl]benzene-1,3-diamine?
2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[2-(trifluoromethyl)phenyl]indazol-3-yl]benzene-1,3-diamine has a molecular weight of 664.85 g/mol, XLogP of 8.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[2-(trifluoromethyl)phenyl]indazol-3-yl]benzene-1,3-diamine is sourced from PubChem (CID 175056072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).