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

C71H116N4O6Y2 — CID 139042677

IUPACbis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);propan-2-olate;bis(yttrium(3+));hydroxide
SMILESCC(C)[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-].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-].[OH-].[Y+3].[Y+3]
InChIInChI=1S/2C34H56N2O2.C3H7O.H2O.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;1-3(2)4;;;/h2*17-20,37-38H,15-16,21-22H2,1-14H3;3H,1-2H3;1H2;;/q;;-1;;2*+3/p-5
InChIKeyIKLAIXCQGYXQEO-UHFFFAOYSA-I
MW1299.54 g/mol
LogP12.75
Rot. Bonds14

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

bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);propan-2-olate;bis(yttrium(3+));hydroxide (PubChem CID 139042677) has the molecular formula C71H116N4O6Y2 and a molecular weight of 1299.54 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);propan-2-olate;bis(yttrium(3+));hydroxide.

Molecular Properties

Compound Namebis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);propan-2-olate;bis(yttrium(3+));hydroxide
PubChem CID139042677
Molecular FormulaC71H116N4O6Y2
Molecular Weight1299.54 g/mol
Exact Mass1298.70
IUPAC Namebis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);propan-2-olate;bis(yttrium(3+));hydroxide
SMILESCC(C)[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-].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-].[OH-].[Y+3].[Y+3]
InChIInChI=1S/2C34H56N2O2.C3H7O.H2O.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;1-3(2)4;;;/h2*17-20,37-38H,15-16,21-22H2,1-14H3;3H,1-2H3;1H2;;/q;;-1;;2*+3/p-5
InChIKeyIKLAIXCQGYXQEO-UHFFFAOYSA-I
XLogP12.75
TPSA158.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001299.54
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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);propan-2-olate;bis(yttrium(3+));hydroxide?
The IUPAC name of bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);propan-2-olate;bis(yttrium(3+));hydroxide (CID 139042677) is bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);propan-2-olate;bis(yttrium(3+));hydroxide.
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);propan-2-olate;bis(yttrium(3+));hydroxide?
The canonical SMILES for bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);propan-2-olate;bis(yttrium(3+));hydroxide is CC(C)[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-].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-].[OH-].[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);propan-2-olate;bis(yttrium(3+));hydroxide?
The InChIKey is IKLAIXCQGYXQEO-UHFFFAOYSA-I. The full InChI is InChI=1S/2C34H56N2O2.C3H7O.H2O.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;1-3(2)4;;;/h2*17-20,37-38H,15-16,21-22H2,1-14H3;3H,1-2H3;1H2;;/q;;-1;;2*+3/p-5.
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);propan-2-olate;bis(yttrium(3+));hydroxide?
bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);propan-2-olate;bis(yttrium(3+));hydroxide has a molecular weight of 1299.54 g/mol, XLogP of 12.75, 14 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);propan-2-olate;bis(yttrium(3+));hydroxide is sourced from PubChem (CID 139042677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).