(1S,2S)-(-)-1,2-Diaminocyclohexane-N,N'-bis(2-diphenylphosphinobenzoyl)

Catalog Number	ACM169689058-2
CAS	169689-05-8
Structure
Synonyms	(S,S)-DACH-phenyl Trost ligand
IUPAC Name	2-diphenylphosphanyl-N-[(1S,2S)-2-[(2-diphenylphosphanylbenzoyl)amino]cyclohexyl]benzamide
Molecular Weight	690.76
Molecular Formula	C44H40N2O2P2
InChI	AXMSEDAJMGFTLR-ZAQUEYBZSA-N
InChI Key	InChI=1S/C44H40N2O2P2/c47-43(37-27-13-17-31-41(37)49(33-19-5-1-6-20-33)34-21-7-2-8-22-34)45-39-29-15-16-30-40(39)46-44(48)38-28-14-18-32-42(38)50(35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-14,17-28,31-32,39-40H,15-16,29-30H2,(H,45,47)(H,46,48)/t39-,40-/m0/s1
Boiling Point	817.0±65.0 °C(Predicted)
Melting Point	134-136 °C
Purity	95%
Appearance	Solid
Isomeric SMILES	C1CC[C@@H]([C@H](C1)NC(=O)C2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=CC=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7
pKa	13.35±0.40(Predicted)

Q&A

What is the molecular formula of (1S,2S)-(-)-1,2-Diaminocyclohexane-N,N'-bis(2-diphenylphosphinobenzoyl)?

The molecular formula is C44H40N2O2P2.

What is the exact mass of (1S,2S)-(-)-1,2-Diaminocyclohexane-N,N'-bis(2-diphenylphosphinobenzoyl)?

The exact mass is 690.25650252 g/mol.

How many hydrogen bond acceptors does (1S,2S)-(-)-1,2-Diaminocyclohexane-N,N'-bis(2-diphenylphosphinobenzoyl) have?

(1S,2S)-(-)-1,2-Diaminocyclohexane-N,N'-bis(2-diphenylphosphinobenzoyl) has 2 hydrogen bond acceptors.

How many hydrogen bond donors does (1S,2S)-(-)-1,2-Diaminocyclohexane-N,N'-bis(2-diphenylphosphinobenzoyl) have?

(1S,2S)-(-)-1,2-Diaminocyclohexane-N,N'-bis(2-diphenylphosphinobenzoyl) has 2 hydrogen bond donors.

What is the Canonical SMILES for (1S,2S)-(-)-1,2-Diaminocyclohexane-N,N'-bis(2-diphenylphosphinobenzoyl)?

The Canonical SMILES is C1CCC(C(C1)NC(=O)C2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=CC=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7.

What is the Isomeric SMILES for (1S,2S)-(-)-1,2-Diaminocyclohexane-N,N'-bis(2-diphenylphosphinobenzoyl)?

The Isomeric SMILES is C1CC[C@@H]([C@H](C1)NC(=O)C2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=CC=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7.

What is the InChIKey for (1S,2S)-(-)-1,2-Diaminocyclohexane-N,N'-bis(2-diphenylphosphinobenzoyl)?

The InChIKey is AXMSEDAJMGFTLR-ZAQUEYBZSA-N.

What is the depositor-supplied synonym for (1S,2S)-(-)-1,2-Diaminocyclohexane-N,N'-bis(2-diphenylphosphinobenzoyl)?

One of the synonyms is (S,S)-DACH-phenyl Trost ligand.

How many heavy atoms are in (1S,2S)-(-)-1,2-Diaminocyclohexane-N,N'-bis(2-diphenylphosphinobenzoyl)?

(1S,2S)-(-)-1,2-Diaminocyclohexane-N,N'-bis(2-diphenylphosphinobenzoyl) has 50 heavy atoms.

What is the XLogP3 value for (1S,2S)-(-)-1,2-Diaminocyclohexane-N,N'-bis(2-diphenylphosphinobenzoyl)?

The XLogP3 value is 8.9.