2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)

C41H57N3O6Ti — CID 139143303

IUPAC2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)
SMILESCN(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-].O=C([O-])c1cccc(C(=O)[O-])n1.[Ti+4]
InChIInChI=1S/C34H56N2O2.C7H5NO4.Ti/c1-31(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;9-6(10)4-2-1-3-5(8-4)7(11)12;/h17-20,37-38H,15-16,21-22H2,1-14H3;1-3H,(H,9,10)(H,11,12);/q;;+4/p-4
InChIKeyFABOUCXRSBXIDE-UHFFFAOYSA-J
MW735.79 g/mol
LogP4.39
Rot. Bonds9

About 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)

2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+) (PubChem CID 139143303) has the molecular formula C41H57N3O6Ti and a molecular weight of 735.79 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+).

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)
PubChem CID139143303
Molecular FormulaC41H57N3O6Ti
Molecular Weight735.79 g/mol
Exact Mass735.37
IUPAC Name2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)
SMILESCN(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-].O=C([O-])c1cccc(C(=O)[O-])n1.[Ti+4]
InChIInChI=1S/C34H56N2O2.C7H5NO4.Ti/c1-31(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;9-6(10)4-2-1-3-5(8-4)7(11)12;/h17-20,37-38H,15-16,21-22H2,1-14H3;1-3H,(H,9,10)(H,11,12);/q;;+4/p-4
InChIKeyFABOUCXRSBXIDE-UHFFFAOYSA-J
XLogP4.39
TPSA145.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.79
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+) with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(3,5-Dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+)
CID 155806789
ZINC;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane
CID 139133617
2-[[Methyl-[2-[methyl-[(2-oxidophenyl)methyl]amino]ethyl]amino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)
CID 139166994
2-[[2-[(3,5-Dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;titanium(4+)
CID 139182528
2-[[2-[(3,5-Dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;pyridine-2,6-dicarboxylate;zirconium(4+)
CID 168351274
2,44,45-Trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione
CID 58621190
2-[[2-[(2-Hydroxy-3,5-dimethylphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenol;pyridine-2,6-dicarboxylic acid;titanium(2+)
CID 164736685

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)?
The IUPAC name of 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+) (CID 139143303) is 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+).
What is the SMILES notation for 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)?
The canonical SMILES for 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+) is 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-].O=C([O-])c1cccc(C(=O)[O-])n1.[Ti+4].
What is the InChIKey of 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)?
The InChIKey is FABOUCXRSBXIDE-UHFFFAOYSA-J. The full InChI is InChI=1S/C34H56N2O2.C7H5NO4.Ti/c1-31(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;9-6(10)4-2-1-3-5(8-4)7(11)12;/h17-20,37-38H,15-16,21-22H2,1-14H3;1-3H,(H,9,10)(H,11,12);/q;;+4/p-4.
What are the key properties of 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)?
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+) has a molecular weight of 735.79 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+) is sourced from PubChem (CID 139143303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).