About bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);dichloromethane;bis(hafnium(4+));oxygen(2-);bis(propan-2-olate)
bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);dichloromethane;bis(hafnium(4+));oxygen(2-);bis(propan-2-olate) (PubChem CID 139111942) has the molecular formula C77H88Cl2Hf2N16O7
and a molecular weight of 1777.54 g/mol. Its IUPAC name is bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);dichloromethane;bis(hafnium(4+));oxygen(2-);bis(propan-2-olate).
Molecular Properties
| Compound Name | bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);dichloromethane;bis(hafnium(4+));oxygen(2-);bis(propan-2-olate) |
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| PubChem CID | 139111942 |
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| Molecular Formula | C77H88Cl2Hf2N16O7 |
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| Molecular Weight | 1777.54 g/mol |
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| Exact Mass | 1778.53 |
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| IUPAC Name | bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);dichloromethane;bis(hafnium(4+));oxygen(2-);bis(propan-2-olate) |
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| SMILES | CC(C)[O-].CC(C)[O-].Cc1cc(CN(CCN2CCCCC2)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN2CCCCC2)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.ClCCl.[Hf+4].[Hf+4].[O-2] |
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| InChI | InChI=1S/2C35H38N8O2.2C3H7O.CH2Cl2.2Hf.O/c2*1-24-18-26(34(44)32(20-24)42-36-28-10-4-5-11-29(28)37-42)22-41(17-16-40-14-8-3-9-15-40)23-27-19-25(2)21-33(35(27)45)43-38-30-12-6-7-13-31(30)39-43;2*1-3(2)4;2-1-3;;;/h2*4-7,10-13,18-21,44-45H,3,8-9,14-17,22-23H2,1-2H3;2*3H,1-2H3;1H2;;;/q;;2*-1;;2*+4;-2/p-4 |
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| InChIKey | ZLJLIPUFTVNFCK-UHFFFAOYSA-J |
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| XLogP | 9.62 |
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| TPSA | 302.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 22 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 104 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1777.54 |
| LogP ≤ 5 | 9.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);dichloromethane;bis(hafnium(4+));oxygen(2-);bis(propan-2-olate)?
The IUPAC name of bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);dichloromethane;bis(hafnium(4+));oxygen(2-);bis(propan-2-olate) (CID 139111942) is bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);dichloromethane;bis(hafnium(4+));oxygen(2-);bis(propan-2-olate).
What is the SMILES notation for bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);dichloromethane;bis(hafnium(4+));oxygen(2-);bis(propan-2-olate)?
The canonical SMILES for bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);dichloromethane;bis(hafnium(4+));oxygen(2-);bis(propan-2-olate) is CC(C)[O-].CC(C)[O-].Cc1cc(CN(CCN2CCCCC2)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN2CCCCC2)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.ClCCl.[Hf+4].[Hf+4].[O-2].
What is the InChIKey of bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);dichloromethane;bis(hafnium(4+));oxygen(2-);bis(propan-2-olate)?
The InChIKey is ZLJLIPUFTVNFCK-UHFFFAOYSA-J. The full InChI is InChI=1S/2C35H38N8O2.2C3H7O.CH2Cl2.2Hf.O/c2*1-24-18-26(34(44)32(20-24)42-36-28-10-4-5-11-29(28)37-42)22-41(17-16-40-14-8-3-9-15-40)23-27-19-25(2)21-33(35(27)45)43-38-30-12-6-7-13-31(30)39-43;2*1-3(2)4;2-1-3;;;/h2*4-7,10-13,18-21,44-45H,3,8-9,14-17,22-23H2,1-2H3;2*3H,1-2H3;1H2;;;/q;;2*-1;;2*+4;-2/p-4.
What are the key properties of bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);dichloromethane;bis(hafnium(4+));oxygen(2-);bis(propan-2-olate)?
bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);dichloromethane;bis(hafnium(4+));oxygen(2-);bis(propan-2-olate) has a molecular weight of 1777.54 g/mol, XLogP of 9.62, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);dichloromethane;bis(hafnium(4+));oxygen(2-);bis(propan-2-olate) is sourced from PubChem (CID 139111942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).