2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene

C43H45HfN2O+ — CID 58633366

About 2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene

2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene (PubChem CID 58633366) has the molecular formula C43H45HfN2O+ and a molecular weight of 784.34 g/mol. Its IUPAC name is 2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene.

Molecular Properties

• Compound Name: 2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene
• PubChem CID: 58633366
• Molecular Formula: C43H45HfN2O+
• Molecular Weight: 784.34 g/mol
• Exact Mass: 785.30
• IUPAC Name: 2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene
• SMILES: Cc1cc(C)c([N-]CCN(Cc2ccccc2)Cc2ccc3ccccc3c2O)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
• InChI: InChI=1S/C29H31N2O.2C7H7.Hf/c1-21-17-22(2)28(23(3)18-21)30-15-16-31(19-24-9-5-4-6-10-24)20-26-14-13-25-11-7-8-12-27(25)29(26)32;2*1-7-5-3-2-4-6-7;/h4-14,17-18,32H,15-16,19-20H2,1-3H3;2*2-6H,1H2;/q3*-1;+4
• InChIKey: HUGFJIXDNVVLSP-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 37.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.34
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene?

The IUPAC name of 2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene (CID 58633366) is 2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene.

What is the SMILES notation for 2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene?

The canonical SMILES for 2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene is Cc1cc(C)c([N-]CCN(Cc2ccccc2)Cc2ccc3ccccc3c2O)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4].

What is the InChIKey of 2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene?

The InChIKey is HUGFJIXDNVVLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N2O.2C7H7.Hf/c1-21-17-22(2)28(23(3)18-21)30-15-16-31(19-24-9-5-4-6-10-24)20-26-14-13-25-11-7-8-12-27(25)29(26)32;2*1-7-5-3-2-4-6-7;/h4-14,17-18,32H,15-16,19-20H2,1-3H3;2*2-6H,1H2;/q3*-1;+4.

What are the key properties of 2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene?

2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene has a molecular weight of 784.34 g/mol, XLogP of 10.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene is sourced from PubChem (CID 58633366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).