2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+)

C37H38BrNO2Zr+ — CID 153312049

IUPAC2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+)
SMILESCN(CCc1cccc(Br)c1O)CCc1cccc(-c2ccccc2)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3]
InChIInChI=1S/C23H24BrNO2.2C7H7.Zr/c1-25(16-14-19-10-6-12-21(24)23(19)27)15-13-18-9-5-11-20(22(18)26)17-7-3-2-4-8-17;2*1-7-5-3-2-4-6-7;/h2-12,26-27H,13-16H2,1H3;2*2-6H,1H2;/q;2*-1;+3
InChIKeyNIMRTLNCEUVDGA-UHFFFAOYSA-N
MW699.84 g/mol
LogP8.98
Rot. Bonds7

About 2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+)

2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+) (PubChem CID 153312049) has the molecular formula C37H38BrNO2Zr+ and a molecular weight of 699.84 g/mol. Its IUPAC name is 2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+).

Molecular Properties

Compound Name2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+)
PubChem CID153312049
Molecular FormulaC37H38BrNO2Zr+
Molecular Weight699.84 g/mol
Exact Mass697.11
IUPAC Name2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+)
SMILESCN(CCc1cccc(Br)c1O)CCc1cccc(-c2ccccc2)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3]
InChIInChI=1S/C23H24BrNO2.2C7H7.Zr/c1-25(16-14-19-10-6-12-21(24)23(19)27)15-13-18-9-5-11-20(22(18)26)17-7-3-2-4-8-17;2*1-7-5-3-2-4-6-7;/h2-12,26-27H,13-16H2,1H3;2*2-6H,1H2;/q;2*-1;+3
InChIKeyNIMRTLNCEUVDGA-UHFFFAOYSA-N
XLogP8.98
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.84
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2,6-diphenylphenol);methanidylbenzene;titanium(2+)
CID 134902847
2-bromo-6-(2-hydroxyethyl)phenol
CID 57283538
2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene
CID 153466797
[2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+)
CID 153466829
4-[3-(3-bromo-4-phenylphenyl)-2-hydroxyphenyl]-2-methylbutanoic acid
CID 174442092
1-[2-(2-bromophenyl)ethyl-methylamino]propan-2-one
CID 115235229
N'-[2-(2-bromophenyl)ethyl]-N-ethyl-N'-methylethane-1,2-diamine
CID 115206136
N'-[2-(2-bromophenyl)ethyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 115207157
2-(methylsulfinylmethyl)-6-phenylphenol
CID 101208758
2-bromo-6-(4-propylphenyl)phenol
CID 162716525
2-[3-[dimethyl(trimethylsilyloxy)silyl]propyl]-6-phenylphenol
CID 59202633
2-[2-(9H-fluoren-9-ylmethyl)phenyl]-6-phenylphenol
CID 166059449

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+)?
The IUPAC name of 2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+) (CID 153312049) is 2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+).
What is the SMILES notation for 2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+)?
The canonical SMILES for 2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+) is CN(CCc1cccc(Br)c1O)CCc1cccc(-c2ccccc2)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3].
What is the InChIKey of 2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+)?
The InChIKey is NIMRTLNCEUVDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO2.2C7H7.Zr/c1-25(16-14-19-10-6-12-21(24)23(19)27)15-13-18-9-5-11-20(22(18)26)17-7-3-2-4-8-17;2*1-7-5-3-2-4-6-7;/h2-12,26-27H,13-16H2,1H3;2*2-6H,1H2;/q;2*-1;+3.
What are the key properties of 2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+)?
2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+) has a molecular weight of 699.84 g/mol, XLogP of 8.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+) is sourced from PubChem (CID 153312049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).