2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene

C43H51HfN2O+ — CID 153466812

About 2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene

2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene (PubChem CID 153466812) has the molecular formula C43H51HfN2O+ and a molecular weight of 790.38 g/mol. Its IUPAC name is 2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene.

Molecular Properties

• Compound Name: 2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene
• PubChem CID: 153466812
• Molecular Formula: C43H51HfN2O+
• Molecular Weight: 790.38 g/mol
• Exact Mass: 791.35
• IUPAC Name: 2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene
• SMILES: CC(C)c1cccc(C(C)C)c1[N-]CCNCCc1cccc(Cc2ccccc2)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
• InChI: InChI=1S/C29H37N2O.2C7H7.Hf/c1-21(2)26-14-9-15-27(22(3)4)28(26)31-19-18-30-17-16-24-12-8-13-25(29(24)32)20-23-10-6-5-7-11-23;2*1-7-5-3-2-4-6-7;/h5-15,21-22,30,32H,16-20H2,1-4H3;2*2-6H,1H2;/q3*-1;+4
• InChIKey: ODKUGBCNDCLVSY-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 46.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.38
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene?

The IUPAC name of 2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene (CID 153466812) is 2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene.

What is the SMILES notation for 2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene?

The canonical SMILES for 2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene is CC(C)c1cccc(C(C)C)c1[N-]CCNCCc1cccc(Cc2ccccc2)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4].

What is the InChIKey of 2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene?

The InChIKey is ODKUGBCNDCLVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N2O.2C7H7.Hf/c1-21(2)26-14-9-15-27(22(3)4)28(26)31-19-18-30-17-16-24-12-8-13-25(29(24)32)20-23-10-6-5-7-11-23;2*1-7-5-3-2-4-6-7;/h5-15,21-22,30,32H,16-20H2,1-4H3;2*2-6H,1H2;/q3*-1;+4.

What are the key properties of 2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene?

2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene has a molecular weight of 790.38 g/mol, XLogP of 10.80, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene is sourced from PubChem (CID 153466812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).