(3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene

C38H41HfN2O-3 — CID 58238633

IUPAC(3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene
SMILESCc1cc([N-]C(Cc2ccccc2)c2ccccn2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf]
InChIInChI=1S/C24H27N2O.2C7H7.Hf/c1-17-14-19(24(2,3)4)23(27)22(15-17)26-21(20-12-8-9-13-25-20)16-18-10-6-5-7-11-18;2*1-7-5-3-2-4-6-7;/h5-15,21,27H,16H2,1-4H3;2*2-6H,1H2;/q3*-1;
InChIKeyCMCDVWGYEPRRIC-UHFFFAOYSA-N
MW720.25 g/mol
LogP10.12
Rot. Bonds5

About (3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene

(3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene (PubChem CID 58238633) has the molecular formula C38H41HfN2O-3 and a molecular weight of 720.25 g/mol. Its IUPAC name is (3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene.

Molecular Properties

Compound Name(3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene
PubChem CID58238633
Molecular FormulaC38H41HfN2O-3
Molecular Weight720.25 g/mol
Exact Mass721.27
IUPAC Name(3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene
SMILESCc1cc([N-]C(Cc2ccccc2)c2ccccn2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf]
InChIInChI=1S/C24H27N2O.2C7H7.Hf/c1-17-14-19(24(2,3)4)23(27)22(15-17)26-21(20-12-8-9-13-25-20)16-18-10-6-5-7-11-18;2*1-7-5-3-2-4-6-7;/h5-15,21,27H,16H2,1-4H3;2*2-6H,1H2;/q3*-1;
InChIKeyCMCDVWGYEPRRIC-UHFFFAOYSA-N
XLogP10.12
TPSA47.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.25
LogP ≤ 510.12
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

2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+)
CID 59104933
2,6-ditert-butyl-4-methyl-N-(1-pyridin-2-ylethyl)aniline
CID 20706847
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
2-tert-butyl-6-[1-[3-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)propyl]phenyl]propan-2-yl]-4-methylphenol
CID 88729170
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+)
CID 134902480
3-phenyl-2-pyridin-2-ylpropan-1-ol
CID 68653958
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane
CID 174778853
[1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+)
CID 162471699
2,6-ditert-butyl-4-[(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)-pyridin-2-ylmethyl]phenol
CID 132571129
2-[(1R)-1-bromo-2-phenylethyl]pyridine
CID 124909068

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene?
The IUPAC name of (3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene (CID 58238633) is (3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene.
What is the SMILES notation for (3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene?
The canonical SMILES for (3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene is Cc1cc([N-]C(Cc2ccccc2)c2ccccn2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].
What is the InChIKey of (3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene?
The InChIKey is CMCDVWGYEPRRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N2O.2C7H7.Hf/c1-17-14-19(24(2,3)4)23(27)22(15-17)26-21(20-12-8-9-13-25-20)16-18-10-6-5-7-11-18;2*1-7-5-3-2-4-6-7;/h5-15,21,27H,16H2,1-4H3;2*2-6H,1H2;/q3*-1;.
What are the key properties of (3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene?
(3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene has a molecular weight of 720.25 g/mol, XLogP of 10.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-2-hydroxy-5-methylphenyl)-(2-phenyl-1-pyridin-2-ylethyl)azanide;hafnium;methanidylbenzene is sourced from PubChem (CID 58238633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).