2-[[2-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol

C54H64N2O2 — CID 102049652

About 2-[[2-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol

2-[[2-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol (PubChem CID 102049652) has the molecular formula C54H64N2O2 and a molecular weight of 773.12 g/mol. Its IUPAC name is 2-[[2-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[[2-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol
• PubChem CID: 102049652
• Molecular Formula: C54H64N2O2
• Molecular Weight: 773.12 g/mol
• Exact Mass: 772.50
• IUPAC Name: 2-[[2-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol
• SMILES: CN(CCN(C)Cc1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1O)Cc1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1O
• InChI: InChI=1S/C54H64N2O2/c1-51(2,41-23-15-11-16-24-41)45-33-39(49(57)47(35-45)53(5,6)43-27-19-13-20-28-43)37-55(9)31-32-56(10)38-40-34-46(52(3,4)42-25-17-12-18-26-42)36-48(50(40)58)54(7,8)44-29-21-14-22-30-44/h11-30,33-36,57-58H,31-32,37-38H2,1-10H3
• InChIKey: IELIRUFITJMCGE-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 46.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.12
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol?

The IUPAC name of 2-[[2-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol (CID 102049652) is 2-[[2-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol.

What is the SMILES notation for 2-[[2-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol?

The canonical SMILES for 2-[[2-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol is CN(CCN(C)Cc1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1O)Cc1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1O.

What is the InChIKey of 2-[[2-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol?

The InChIKey is IELIRUFITJMCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N2O2/c1-51(2,41-23-15-11-16-24-41)45-33-39(49(57)47(35-45)53(5,6)43-27-19-13-20-28-43)37-55(9)31-32-56(10)38-40-34-46(52(3,4)42-25-17-12-18-26-42)36-48(50(40)58)54(7,8)44-29-21-14-22-30-44/h11-30,33-36,57-58H,31-32,37-38H2,1-10H3.

What are the key properties of 2-[[2-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol?

2-[[2-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol has a molecular weight of 773.12 g/mol, XLogP of 11.97, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 102049652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).