2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+)

C49H69NO3Ti — CID 11216462

IUPAC2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+)
SMILESCC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CC2CCCO2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+2]
InChIInChI=1S/C35H55NO3.2C7H7.Ti/c1-32(2,3)25-16-23(30(37)28(18-25)34(7,8)9)20-36(22-27-14-13-15-39-27)21-24-17-26(33(4,5)6)19-29(31(24)38)35(10,11)12;2*1-7-5-3-2-4-6-7;/h16-19,27,37-38H,13-15,20-22H2,1-12H3;2*2-6H,1H2;/q;2*-1;+2
InChIKeyJVDSTTBWGKAKAX-UHFFFAOYSA-N
MW767.96 g/mol
LogP12.20
Rot. Bonds6

About 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+)

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+) (PubChem CID 11216462) has the molecular formula C49H69NO3Ti and a molecular weight of 767.96 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+).

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+)
PubChem CID11216462
Molecular FormulaC49H69NO3Ti
Molecular Weight767.96 g/mol
Exact Mass767.48
IUPAC Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+)
SMILESCC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CC2CCCO2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+2]
InChIInChI=1S/C35H55NO3.2C7H7.Ti/c1-32(2,3)25-16-23(30(37)28(18-25)34(7,8)9)20-36(22-27-14-13-15-39-27)21-24-17-26(33(4,5)6)19-29(31(24)38)35(10,11)12;2*1-7-5-3-2-4-6-7;/h16-19,27,37-38H,13-15,20-22H2,1-12H3;2*2-6H,1H2;/q;2*-1;+2
InChIKeyJVDSTTBWGKAKAX-UHFFFAOYSA-N
XLogP12.20
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.96
LogP ≤ 512.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol
CID 101457290
bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+)
CID 157214405
1-N-ethyl-1-N-(oxolan-2-ylmethyl)-2-phenylpropane-1,2-diamine
CID 62487227
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene
CID 140691855
N'-[(2-methylphenyl)methyl]-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 112501596
disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate
CID 102146107
N'-benzyl-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61014418
2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol
CID 24714217
2-ethoxy-6-[[ethyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 82981600
(2R)-1-[(2-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129428443
[5-[[benzyl(oxolan-2-ylmethyl)amino]methyl]furan-2-yl]-diphenylmethanol
CID 46014037
(E)-N-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-N-[(E)-3-phenylprop-2-enyl]prop-2-en-1-amine
CID 7323694

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+)?
The IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+) (CID 11216462) is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+).
What is the SMILES notation for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+)?
The canonical SMILES for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+) is CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CC2CCCO2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+2].
What is the InChIKey of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+)?
The InChIKey is JVDSTTBWGKAKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55NO3.2C7H7.Ti/c1-32(2,3)25-16-23(30(37)28(18-25)34(7,8)9)20-36(22-27-14-13-15-39-27)21-24-17-26(33(4,5)6)19-29(31(24)38)35(10,11)12;2*1-7-5-3-2-4-6-7;/h16-19,27,37-38H,13-15,20-22H2,1-12H3;2*2-6H,1H2;/q;2*-1;+2.
What are the key properties of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+)?
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+) has a molecular weight of 767.96 g/mol, XLogP of 12.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+) is sourced from PubChem (CID 11216462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).