(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2-cyanophenyl)boronic acid;methane;2-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]benzonitrile

C49H50BBrN4O4 — CID 160525012

About (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2-cyanophenyl)boronic acid;methane;2-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]benzonitrile

(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2-cyanophenyl)boronic acid;methane;2-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]benzonitrile (PubChem CID 160525012) has the molecular formula C49H50BBrN4O4 and a molecular weight of 849.68 g/mol. Its IUPAC name is (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2-cyanophenyl)boronic acid;methane;2-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2-cyanophenyl)boronic acid;methane;2-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]benzonitrile
• PubChem CID: 160525012
• Molecular Formula: C49H50BBrN4O4
• Molecular Weight: 849.68 g/mol
• Exact Mass: 848.31
• IUPAC Name: (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2-cyanophenyl)boronic acid;methane;2-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]benzonitrile
• SMILES: Brc1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1.C.N#Cc1ccccc1-c1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1.N#Cc1ccccc1B(O)O
• InChI: InChI=1S/C24H22N2O.C17H18BrNO.C7H6BNO2.CH4/c25-16-22-8-4-5-9-23(22)20-12-10-19(11-13-20)17-26-14-15-27-24(18-26)21-6-2-1-3-7-21;18-16-8-6-14(7-9-16)12-19-10-11-20-17(13-19)15-4-2-1-3-5-15;9-5-6-3-1-2-4-7(6)8(10)11;/h1-13,24H,14-15,17-18H2;1-9,17H,10-13H2;1-4,10-11H;1H4/t24-;17-;;/m11../s1
• InChIKey: QUTRYQCEQMDVQY-SJFBRAMGSA-N
• XLogP: 8.70
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.68
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2-cyanophenyl)boronic acid;methane;2-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]benzonitrile?

The IUPAC name of (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2-cyanophenyl)boronic acid;methane;2-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]benzonitrile (CID 160525012) is (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2-cyanophenyl)boronic acid;methane;2-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]benzonitrile.

What is the SMILES notation for (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2-cyanophenyl)boronic acid;methane;2-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]benzonitrile?

The canonical SMILES for (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2-cyanophenyl)boronic acid;methane;2-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]benzonitrile is Brc1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1.C.N#Cc1ccccc1-c1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1.N#Cc1ccccc1B(O)O.

What is the InChIKey of (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2-cyanophenyl)boronic acid;methane;2-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]benzonitrile?

The InChIKey is QUTRYQCEQMDVQY-SJFBRAMGSA-N. The full InChI is InChI=1S/C24H22N2O.C17H18BrNO.C7H6BNO2.CH4/c25-16-22-8-4-5-9-23(22)20-12-10-19(11-13-20)17-26-14-15-27-24(18-26)21-6-2-1-3-7-21;18-16-8-6-14(7-9-16)12-19-10-11-20-17(13-19)15-4-2-1-3-5-15;9-5-6-3-1-2-4-7(6)8(10)11;/h1-13,24H,14-15,17-18H2;1-9,17H,10-13H2;1-4,10-11H;1H4/t24-;17-;;/m11../s1.

What are the key properties of (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2-cyanophenyl)boronic acid;methane;2-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]benzonitrile?

(2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2-cyanophenyl)boronic acid;methane;2-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]benzonitrile has a molecular weight of 849.68 g/mol, XLogP of 8.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(4-bromophenyl)methyl]-2-phenylmorpholine;(2-cyanophenyl)boronic acid;methane;2-[4-[[(2S)-2-phenylmorpholin-4-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 160525012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).