2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)

C34H56N2O4Ti — CID 139152247

IUPAC2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Ti+4]
InChIInChI=1S/C28H44N2O2.2C3H7O.Ti/c1-19-13-21(25(31)23(15-19)27(3,4)5)17-30(12-11-29(9)10)18-22-14-20(2)16-24(26(22)32)28(6,7)8;2*1-3(2)4;/h13-16,31-32H,11-12,17-18H2,1-10H3;2*3H,1-2H3;/q;2*-1;+4/p-2
InChIKeyJMGZBIQCXUQVEC-UHFFFAOYSA-L
MW604.70 g/mol
LogP4.12
Rot. Bonds7

About 2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)

2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+) (PubChem CID 139152247) has the molecular formula C34H56N2O4Ti and a molecular weight of 604.70 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+).

Molecular Properties

Compound Name2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)
PubChem CID139152247
Molecular FormulaC34H56N2O4Ti
Molecular Weight604.70 g/mol
Exact Mass604.37
IUPAC Name2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Ti+4]
InChIInChI=1S/C28H44N2O2.2C3H7O.Ti/c1-19-13-21(25(31)23(15-19)27(3,4)5)17-30(12-11-29(9)10)18-22-14-20(2)16-24(26(22)32)28(6,7)8;2*1-3(2)4;/h13-16,31-32H,11-12,17-18H2,1-10H3;2*3H,1-2H3;/q;2*-1;+4/p-2
InChIKeyJMGZBIQCXUQVEC-UHFFFAOYSA-L
XLogP4.12
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.70
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+) with MolForge

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Related Compounds

bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))
CID 139165163
2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate
CID 24853825
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;bis(propan-2-olate);titanium(4+)
CID 139133900
2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-ethylamino]ethyl-ethylamino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)
CID 46192698
bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))
CID 139111940
acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)
CID 139160235
2,4-dichloro-6-[[(3,5-dichloro-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate;bis(propan-2-olate);vanadium(4+)
CID 139168872
calcium bis(2,6-ditert-butyl-4-methylphenolate)
CID 162348693
2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2,2-dimethylpropan-1-olate);bis(titanium(4+))
CID 139137985
zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate
CID 24938861
sodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+)
CID 139157840
2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+))
CID 139137987

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)?
The IUPAC name of 2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+) (CID 139152247) is 2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+).
What is the SMILES notation for 2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)?
The canonical SMILES for 2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+) is CC(C)[O-].CC(C)[O-].Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Ti+4].
What is the InChIKey of 2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)?
The InChIKey is JMGZBIQCXUQVEC-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H44N2O2.2C3H7O.Ti/c1-19-13-21(25(31)23(15-19)27(3,4)5)17-30(12-11-29(9)10)18-22-14-20(2)16-24(26(22)32)28(6,7)8;2*1-3(2)4;/h13-16,31-32H,11-12,17-18H2,1-10H3;2*3H,1-2H3;/q;2*-1;+4/p-2.
What are the key properties of 2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)?
2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+) has a molecular weight of 604.70 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+) is sourced from PubChem (CID 139152247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).