6,6'-((1E,1'E)-((1S,2S,4S,5S)-Bicyclo[2.2.1]heptane-2,5-diylbis(azanylylidene))bis(methanylylidene))bis(2,4-di-tert-butylphenol)

Catalog Number	ACM539834167-1
CAS	539834-16-7
Structure
Synonyms	(1S,2S,4S,5S)-2,5-Bis(3,5-di-tert-butyl-2-hydroxybenzylideneamino)bicyclo[2.2.1]heptane
IUPAC Name	2,4-ditert-butyl-6-[[(1S,2S,4S,5S)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]phenol
Molecular Weight	558.85
Molecular Formula	C37H54N2O2
Canonical SMILES	CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C=NC2CC3CC2CC3N=CC4=C(C(=CC(=C4)C(C)(C)C)C(C)(C)C)O
InChI	WDMYJUKMBXUTIA-FPACPZPDSA-N
InChI Key	InChI=1S/C37H54N2O2/c1-34(2,3)26-14-24(32(40)28(18-26)36(7,8)9)20-38-30-16-23-13-22(30)17-31(23)39-21-25-15-27(35(4,5)6)19-29(33(25)41)37(10,11)12/h14-15,18-23,30-31,40-41H,13,16-17H2,1-12H3/t22-,23-,30-,31-/m0/s1
Boiling Point	625.1±55.0 °C(Predicted)
Melting Point	254 °C
Purity	98%
Exact Mass	558.41852897
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isomeric SMILES	CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C=N[C@H]2C[C@@H]3C[C@H]2C[C@@H]3N=CC4=C(C(=CC(=C4)C(C)(C)C)C(C)(C)C)O
Monoisotopic Mass	558.41852897
Rotatable Bond Count	8
Topological Polar Surface Area	65.2 Ų

Q&A

What is the molecular weight of the compound with 6,6'-((1E,1'E)-((1S,2S,4S,5S)-Bicyclo[2.2.1]heptane-2,5-diylbis(azanylylidene))bis(methanylylidene))bis(2,4-di-tert-butylphenol)?

The molecular weight of the compound is 558.84.

What are the product categories that the compound belongs to?

The compound belongs to the product categories of Asymmetric Synthesis and Synthetic Organic Chemistry.

What is the product name of the compound?

The product name of the compound is (1S,2S,4S,5S)-2,5-BIS(3,5-DI-TERT-BUTYL-2-HYDROXYBENZYLIDENEAMINO)BICYCLO[2.2.1]HEPTANE.

What are some synonyms of the compound?

Some synonyms of the compound are 2,2'-[(1S,2S,4S,5S)-BICYCLO[2.2.1]HEPTANE-2,5-DIYLBIS(NITRILOMETHYL)]BIS(4,6-DI-TERT-BUTYLPHENOL), and (1S,2S,4S,5S)-2,5-BIS(3,5-DI-TERT-BUTYL-2-HYDROXYBENZYLIDENEAMINO)BICYCLO[2.2.1]HEPTANE.

What is the chemical formula (MF) of the compound?

The chemical formula of the compound is C37H54N2O2.

What is the melting point of the compound?

The melting point of the compound is 254°C.

What is the predicted density of the compound?

The predicted density of the compound is 1.05±0.1 g/cm3.

What is the predicted boiling point of the compound?

The predicted boiling point of the compound is 625.1±55.0°C.

What is the predicted pka value of the compound?

The predicted pka value of the compound is 13.33±0.40.

What is the main use of the compound?

The compound is a ligand used in the preparation of chromium-based catalysts for the asymmetric Nozaki-Hiyama-Kishi addition of aldehydes and allyl and vinyl halides.