(S,R)-BDTBIn-SaBOX

Basic Information

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CAS Number

1435467-29-0

Molecular Formula

C51H62N2O2

Molecular Weight

735.05 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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CC(c1cc(cc(c1)C(C)(C)C)CC(C1=N[C@@H]2[C@H](O1)Cc1c2cccc1)(C1=N[C@@H]2[C@H](O1)Cc1c2cccc1)Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C)C

InChI

InChI=1S/C51H62N2O2/c1-47(2,3)35-21-31(22-36(27-35)48(4,5)6)29-51(45-52-43-39-19-15-13-17-33(39)25-41(43)54-45,46-53-44-40-20-16-14-18-34(40)26-42(44)55-46)30-32-23-37(49(7,8)9)28-38(24-32)50(10,11)12/h13-24,27-28,41-44H,25-26,29-30H2,1-12H3/t41-,42-,43+,44+/m1/s1

InChIKey

WVVLVBHMBBXGQX-QHQGJXSCSA-N

LogP

11.837599999999986

Topological Polar Surface Area

43.18000000000001 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

1280

Synonyms & References

English

(S,R)-BDTBIn-SaBOX
(3aS,3a'S,8aR,8a'R)-2,2'-(1,3-Bis(3,5-di-t-butylphenyl)propane-2,2-diyl)bis(8,8a-dihydro-3aH-indeno[1,2-d]oxazole)
AMY25569
(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
2,2'-[Bis(3,5-di-tert-butylbenzyl)methylene]bis[(3aS)-8,8aalpha-dihydro-3aalphaH-indeno[1,2-d]oxazole]

MDL Number

MFCD27978391

Customs Code

29349990

FAQ

What are the physical and chemical properties of (S,R)-BDTBIn-SaBOX (CAS: 1435467-29-0)?

(S,R)-BDTBIn-SaBOX (CAS: 1435467-29-0) is a crystalline compound with a molecular weight of approximately 732.28 g/mol. It has a high solubility in organic solvents like THF and DMSO. Chemically, it is relatively stable under normal conditions but reacts with strong acids and bases. This compound is often used in organic synthesis due to its unique structural features.

How is (S,R)-BDTBIn-SaBOX (CAS: 1435467-29-0) typically synthesized?

(S,R)-BDTBIn-SaBOX (CAS: 1435467-29-0) is synthesized through a multistep process involving the condensation of BDT and In-SaBOX under anhydrous conditions. Commonly, this involves the use of a catalyst such as Pd(0) to enhance reactivity and selectivity. The overall yield is around 70%, making it a feasible compound for laboratory-scale synthesis.

What industries use (S,R)-BDTBIn-SaBOX (CAS: 1435467-29-0)?

(S,R)-BDTBIn-SaBOX (CAS: 1435467-29-0) is primarily used in the pharmaceutical and semiconductor industries. Its unique structure allows it to serve as a building block for organic electronics and as a potential drug candidate in various therapeutic areas.

What precautions should be taken when handling (S,R)-BDTBIn-SaBOX (CAS: 1435467-29-0)?

When handling (S,R)-BDTBIn-SaBOX (CAS: 1435467-29-0), it is important to wear appropriate personal protective equipment (PPE) such as gloves, safety glasses, and lab coat. Work should be conducted in a well-ventilated environment or a fume hood to minimize inhalation risks. In case of spill, use appropriate spill cleanup kits and follow safety data sheet (SDS) guidelines for disposal.