[2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene

C45H49HfN2O-3 — CID 58114878

IUPAC[2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene
SMILESCc1cccc(C)c1[N-]c1cccc2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc12.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf]
InChIInChI=1S/C31H35N2O.2C7H7.Hf/c1-19-11-9-12-20(2)27(19)33-26-14-10-13-21-15-16-25(32-28(21)26)23-17-22(30(3,4)5)18-24(29(23)34)31(6,7)8;2*1-7-5-3-2-4-6-7;/h9-18H,1-8H3,(H,32,34);2*2-6H,1H2;/q3*-1;
InChIKeyUHYLJEOMAPFZDT-UHFFFAOYSA-N
MW812.39 g/mol
LogP12.89
Rot. Bonds3

About [2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene

[2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene (PubChem CID 58114878) has the molecular formula C45H49HfN2O-3 and a molecular weight of 812.39 g/mol. Its IUPAC name is [2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene.

Molecular Properties

Compound Name[2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene
PubChem CID58114878
Molecular FormulaC45H49HfN2O-3
Molecular Weight812.39 g/mol
Exact Mass813.33
IUPAC Name[2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene
SMILESCc1cccc(C)c1[N-]c1cccc2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc12.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf]
InChIInChI=1S/C31H35N2O.2C7H7.Hf/c1-19-11-9-12-20(2)27(19)33-26-14-10-13-21-15-16-25(32-28(21)26)23-17-22(30(3,4)5)18-24(29(23)34)31(6,7)8;2*1-7-5-3-2-4-6-7;/h9-18H,1-8H3,(H,32,34);2*2-6H,1H2;/q3*-1;
InChIKeyUHYLJEOMAPFZDT-UHFFFAOYSA-N
XLogP12.89
TPSA47.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.39
LogP ≤ 512.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Benzo[a]phenazin-5-yl)naphthalen-2-ol
CID 136007873
4-Methyl-2-(4-phenylquinolin-2-yl)phenol
CID 2459772
zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate
CID 139160118
zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate
CID 139160121
1-(7,14-Dihydronaphtho[1,2-b]phenazin-5-yl)naphthalen-2-ol
CID 71591397
2,4-Di-tert-butyl-6-{[(quinolin-8-yl)amino]methylidene}cyclohexa-2,4-dien-1-one
CID 136051171
2,4-Ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)
CID 58587478
2,4-Ditert-butyl-6-[6-[2-fluoro-5-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;titanium(3+)
CID 58587482
2,4-Ditert-butyl-6-[6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]phenol;methanidylbenzene;zirconium(3+)
CID 58594634
CID 136069061
CID 136069061
4,18-Ditert-butyl-11-(2,3,4,5,6-pentafluorophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol
CID 137052740
4,18-Ditert-butyl-11-[4-(trifluoromethyl)phenyl]-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol
CID 137085242

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene?
The IUPAC name of [2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene (CID 58114878) is [2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene.
What is the SMILES notation for [2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene?
The canonical SMILES for [2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene is Cc1cccc(C)c1[N-]c1cccc2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc12.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].
What is the InChIKey of [2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene?
The InChIKey is UHYLJEOMAPFZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N2O.2C7H7.Hf/c1-19-11-9-12-20(2)27(19)33-26-14-10-13-21-15-16-25(32-28(21)26)23-17-22(30(3,4)5)18-24(29(23)34)31(6,7)8;2*1-7-5-3-2-4-6-7;/h9-18H,1-8H3,(H,32,34);2*2-6H,1H2;/q3*-1;.
What are the key properties of [2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene?
[2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene has a molecular weight of 812.39 g/mol, XLogP of 12.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene is sourced from PubChem (CID 58114878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).