Oterin katalizator

Identifikacija

ChemSpider^[1]

21106460^Y

Jmol-3D slike

Slika 1

SMILES

O.O.[Sn].[Sn].[Sn].[Sn].CCC[CH2].CCC[CH2].CCC[CH2].CCC[CH2].CCC[CH2].CCC[CH2].CCC[CH2].CCC[CH2].[S]C#C.[S]C#C.[S]C#N.[S]C#N

InChI

InChI=1S/8C4H9.2C2HS.2CNS.2H2O.4Sn.8H/c8*1-3-4-2;2*1-2-3;2*2-1-3;;;;;;;;;;;;;;/h8*1,3-4H2,2H3;2*1H;;;2*1H2;;;;;;;;;;;;^Y
Kod: HRXFRJPZHCOILS-UHFFFAOYSA-N^Y

InChI=1/8C4H9.2C2HS.2CNS.2O.4Sn/c8*1-3-4-2;2*1-2-3;2*2-1-3;;;;;;/h8*1,3-4H2,2H3;2*1H;;;;;;;;/rC38H74N2O2S4Sn4/c1-9-17-27-47(35-25-43,28-18-10-2)39(37-45)49(31-21-13-5,32-22-14-6)41(47)50(33-23-15-7,34-24-16-8)40(38-46)48(36-26-44,42(49)50,29-19-11-3)30-20-12-4/h35-36H,9-24,27-34H2,1-8H3

Svojstva

Molekulska formula

C₃₈H₇₈N₂O₂S₄Sn₄

Molarna masa

1198.14 g mol⁻¹

Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala

Infobox references

Oterin katalizator je organsko jedinjenje, koje sadrži 38 atoma ugljenika i ima molekulsku masu od 1198,138 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	8
Broj donora vodonika	2
Broj rotacionih veza	8
Particioni koeficijent^[2] (ALogP)	28,2
Rastvorljivost^[3] (logS, log(mol/L))	-7,9
Polarna površina^[4] (PSA, Å²)	190,2

Reference

↑ Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846. edit
↑ Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o.
↑ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573.
↑ Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286.

Literatura

Clayden Jonathan, Nick Greeves, Stuart Warren, Peter Wothers (2001). Organic chemistry. Oxford, Oxfordshire: Oxford University Press. ISBN 0-19-850346-6.
Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th izd.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
Katritzky A.R., Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry. Academic Press. ISBN 0080429882.