About 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine
3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine (PubChem CID 135195765) has the molecular formula C33H33F3N6O3
and a molecular weight of 618.66 g/mol. Its IUPAC name is 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine.
Molecular Properties
| Compound Name | 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine |
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| PubChem CID | 135195765 |
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| Molecular Formula | C33H33F3N6O3 |
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| Molecular Weight | 618.66 g/mol |
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| Exact Mass | 618.26 |
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| IUPAC Name | 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine |
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| SMILES | CC1(c2ccc(OCC3CC(COc4ccc(C5(C)N=N5)cc4)CC(COc4ccc(C5(C(F)(F)F)N=N5)cc4)C3)cc2)N=N1 |
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| InChI | InChI=1S/C33H33F3N6O3/c1-30(37-38-30)24-3-9-27(10-4-24)43-18-21-15-22(19-44-28-11-5-25(6-12-28)31(2)39-40-31)17-23(16-21)20-45-29-13-7-26(8-14-29)32(41-42-32)33(34,35)36/h3-14,21-23H,15-20H2,1-2H3 |
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| InChIKey | AYZNATHWQJQPOM-UHFFFAOYSA-N |
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| XLogP | 8.71 |
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| TPSA | 101.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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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 | 618.66 |
| LogP ≤ 5 | 8.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine (CID 135195765) is 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine is CC1(c2ccc(OCC3CC(COc4ccc(C5(C)N=N5)cc4)CC(COc4ccc(C5(C(F)(F)F)N=N5)cc4)C3)cc2)N=N1.
What is the InChIKey of 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine?
The InChIKey is AYZNATHWQJQPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O3/c1-30(37-38-30)24-3-9-27(10-4-24)43-18-21-15-22(19-44-28-11-5-25(6-12-28)31(2)39-40-31)17-23(16-21)20-45-29-13-7-26(8-14-29)32(41-42-32)33(34,35)36/h3-14,21-23H,15-20H2,1-2H3.
What are the key properties of 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine?
3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine has a molecular weight of 618.66 g/mol, XLogP of 8.71, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 135195765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).