bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+))

C86H150N4O6Y2 — CID 139115882

IUPACbis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+))
SMILESCC(C)[O-].CC(C)[O-].CCCCCC.CCCCCC.CN(CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Y+3].[Y+3]
InChIInChI=1S/2C34H56N2O2.2C6H14.2C3H7O.2Y/c2*1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-35(13)15-16-36(14)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12;2*1-3-5-6-4-2;2*1-3(2)4;;/h2*17-20,37-38H,15-16,21-22H2,1-14H3;2*3-6H2,1-2H3;2*3H,1-2H3;;/q;;;;2*-1;2*+3/p-4
InChIKeyIKFGPPPEMYGPCI-UHFFFAOYSA-J
MW1513.98 g/mol
LogP17.85
Rot. Bonds20

About bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+))

bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+)) (PubChem CID 139115882) has the molecular formula C86H150N4O6Y2 and a molecular weight of 1513.98 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+)).

Molecular Properties

Compound Namebis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+))
PubChem CID139115882
Molecular FormulaC86H150N4O6Y2
Molecular Weight1513.98 g/mol
Exact Mass1512.97
IUPAC Namebis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+))
SMILESCC(C)[O-].CC(C)[O-].CCCCCC.CCCCCC.CN(CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Y+3].[Y+3]
InChIInChI=1S/2C34H56N2O2.2C6H14.2C3H7O.2Y/c2*1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-35(13)15-16-36(14)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12;2*1-3-5-6-4-2;2*1-3(2)4;;/h2*17-20,37-38H,15-16,21-22H2,1-14H3;2*3-6H2,1-2H3;2*3H,1-2H3;;/q;;;;2*-1;2*+3/p-4
InChIKeyIKFGPPPEMYGPCI-UHFFFAOYSA-J
XLogP17.85
TPSA151.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001513.98
LogP ≤ 517.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+))?
The IUPAC name of bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+)) (CID 139115882) is bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+)).
What is the SMILES notation for bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+))?
The canonical SMILES for bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+)) is CC(C)[O-].CC(C)[O-].CCCCCC.CCCCCC.CN(CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Y+3].[Y+3].
What is the InChIKey of bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+))?
The InChIKey is IKFGPPPEMYGPCI-UHFFFAOYSA-J. The full InChI is InChI=1S/2C34H56N2O2.2C6H14.2C3H7O.2Y/c2*1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-35(13)15-16-36(14)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12;2*1-3-5-6-4-2;2*1-3(2)4;;/h2*17-20,37-38H,15-16,21-22H2,1-14H3;2*3-6H2,1-2H3;2*3H,1-2H3;;/q;;;;2*-1;2*+3/p-4.
What are the key properties of bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+))?
bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+)) has a molecular weight of 1513.98 g/mol, XLogP of 17.85, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);bis(hexane);bis(propan-2-olate);bis(yttrium(3+)) is sourced from PubChem (CID 139115882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).