[2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+)

C42H49N2OZr+ — CID 153466829

IUPAC[2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+)
SMILESCC(C)c1cccc(C(C)C)c1[N-]CCNCCc1cccc(-c2ccccc2)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C28H35N2O.2C7H7.Zr/c1-20(2)24-13-9-14-25(21(3)4)27(24)30-19-18-29-17-16-23-12-8-15-26(28(23)31)22-10-6-5-7-11-22;2*1-7-5-3-2-4-6-7;/h5-15,20-21,29,31H,16-19H2,1-4H3;2*2-6H,1H2;/q3*-1;+4
InChIKeyUVJBAIFQYVRTET-UHFFFAOYSA-N
MW689.09 g/mol
LogP10.88
Rot. Bonds10

About [2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+)

[2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+) (PubChem CID 153466829) has the molecular formula C42H49N2OZr+ and a molecular weight of 689.09 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+).

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+)
PubChem CID153466829
Molecular FormulaC42H49N2OZr+
Molecular Weight689.09 g/mol
Exact Mass687.29
IUPAC Name[2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+)
SMILESCC(C)c1cccc(C(C)C)c1[N-]CCNCCc1cccc(-c2ccccc2)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C28H35N2O.2C7H7.Zr/c1-20(2)24-13-9-14-25(21(3)4)27(24)30-19-18-29-17-16-23-12-8-15-26(28(23)31)22-10-6-5-7-11-22;2*1-7-5-3-2-4-6-7;/h5-15,20-21,29,31H,16-19H2,1-4H3;2*2-6H,1H2;/q3*-1;+4
InChIKeyUVJBAIFQYVRTET-UHFFFAOYSA-N
XLogP10.88
TPSA46.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.09
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene
CID 153466812
2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene
CID 153466797
2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol
CID 174772916
[2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)
CID 153466745
bis(2,6-diphenylphenol);methanidylbenzene;titanium(2+)
CID 134902847
[2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)
CID 153466703
2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+)
CID 153312049
carbanide;[2,6-di(propan-2-yl)phenyl]-[3-[2,6-di(propan-2-yl)phenyl]azanidylpropyl]azanide;zirconium(4+)
CID 10864172
1,2-diphenyl-3-propan-2-ylbenzene
CID 20568657
2-[2-[3-[2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol
CID 153466776
[2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+)
CID 164823239
[2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+)
CID 59063833

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+)?
The IUPAC name of [2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+) (CID 153466829) is [2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+).
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+)?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+) is CC(C)c1cccc(C(C)C)c1[N-]CCNCCc1cccc(-c2ccccc2)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4].
What is the InChIKey of [2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+)?
The InChIKey is UVJBAIFQYVRTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N2O.2C7H7.Zr/c1-20(2)24-13-9-14-25(21(3)4)27(24)30-19-18-29-17-16-23-12-8-15-26(28(23)31)22-10-6-5-7-11-22;2*1-7-5-3-2-4-6-7;/h5-15,20-21,29,31H,16-19H2,1-4H3;2*2-6H,1H2;/q3*-1;+4.
What are the key properties of [2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+)?
[2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+) has a molecular weight of 689.09 g/mol, XLogP of 10.88, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+) is sourced from PubChem (CID 153466829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).