Pyridine, 2-[[[2-[[bis(1,1-dimethylethyl)phosphino]methyl]phenyl]methyl](1,1-dimethylethyl)phosphino]- structure

3D Mol Similar

Pyridine, 2-[[[2-[[bis(1,1-dimethylethyl)phosphino]methyl]phenyl]methyl](1,1-dimethylethyl)phosphino]-

: Iupac Name：ditert-butyl-[[2-[[tert-butyl(pyridin-2-yl)phosphanyl]methyl]phenyl]methyl]phosphane; CAS No.: 2410085-45-7; Molecular Weight：415.53; Modify Date.: 2022-10-31 19:29

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1. Names and Identifiers

: 1.1 Name; Pyridine, 2-[[[2-[[bis(1,1-dimethylethyl)phosphino]methyl]phenyl]methyl](1,1-dimethylethyl)phosphino]-; 1.2 Synonyms; 2-(tert-Butyl(2-((di-tert-butylphosphino)methyl)benzyl)phosphino)pyridine

1.3 CAS No.: 2410085-45-7

1.4 CID: 154720075

1.5 Molecular Formula: C25H39NP2 (isomer)

1.6 Inchi: InChI=1S/C25H39NP2/c1-23(2,3)27(22-16-12-13-17-26-22)18-20-14-10-11-15-21(20)19-28(24(4,5)6)25(7,8)9/h10-17H,18-19H2,1-9H3

1.7 InChIkey: GAHSDHXCMWPMQY-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(C)(C)P(CC1=CC=CC=C1CP(C(C)(C)C)C(C)(C)C)C2=CC=CC=N2

1.9 Isomers Smiles: CC(C)(C)P(CC1=CC=CC=C1CP(C(C)(C)C)C(C)(C)C)C2=CC=CC=N2

2. Computational chemical data

Molecular Weight: 415.53g/mol
Molecular Formula: C₂₅H₃₉NP₂
Compound Is Canonicalized: True
XLogP3-AA: 4.7
Exact Mass: 415.25577424
Monoisotopic Mass: 415.25577424
Complexity: 454
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 12.9
Heavy Atom Count: 28
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB6AAMAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAgAAAAADADJGgQ+gJIIECCgAjBnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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2-(tert-Butyl(2-((di-tert-butylphosphino)methyl)benzyl)phosphino)pyridine

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Time: 2024/11/15

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