1,3,5-(Triisopropyl)-4,5-diisopropylimino-2-(thien-2-ylcarboxamido-N-isopropyl)-1,3,5-triazoline tetrachloroferrate|1,3,5-triisopropyl-2,4-bis(isopropylimino)-6-(N-isopropylthiophene-2-amido)-1,3,5-...

General Information

Structure

Molecular Formula

C₂₆H₄₅Cl₄FeN₆OS

Molecular Mass

687.3971

Exact Mass

685.14790431

Charge

InChI

InChI=1S/C26H45N6OS.4ClH.Fe/c1-16(2)27-24-30(19(7)8)25(28-17(3)4)32(21(11)12)26(31(24)20(9)10)29(18(5)6)23(33)22-14-13-15-34-22;;;;;/h13-21H,1-12H3;4*1H;/q+1;;;;;+3/p-4

InChIKey

ZTDPOIAKMRJXPZ-UHFFFAOYSA-J

Canonic Smiles

Cl[Fe-](Cl)(Cl)Cl.CC(/N=c\1/n(C(C)C)c(N(C(=O)c2cccs2)C(C)C)[n+](/c(=N/C(C)C)/n1C(C)C)C(C)C)C

Isomeric Smiles

[n+]1(c(N(C(=O)c2cccs2)C(C)C)n(C(C)C)/c(=N/C(C)C)/n(/c/1=N\C(C)C)C(C)C)C(C)C.[Fe-](Cl)(Cl)(Cl)Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.2580822

LogD (pH = 7.4)

3.299297

Log P

3.299849

Molar Refractivity

154.4209

Polarizability

54.51491

Polar Surface Area

54.52

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1,3,5-(Triisopropyl)-4,5-diisopropylimino-2-(thien-2-ylcarboxamido-N-isopropyl)-1,3,5-triazoline tetrachloroferrate

IUPAC name

1,3,5-tris(propan-2-yl)-2,4-bis[(propan-2-yl)imino]-6-[N-(propan-2-yl)thiophene-2-amido]-2,3,4,5-tetrahydro-1,3,5-triazin-1-ium; tetrachlorodihydridoironuide

IUPAC Traditional name

1,3,5-triisopropyl-2,4-bis(isopropylimino)-6-(N-isopropylthiophene-2-amido)-1,3,5-triazin-1-ium; tetrachlorodihydridoironuide

Names and Identifiers

Registration numbers

PubChem CID

2779999

PubChem SID

162070400

MDL Number

MFCD00151562

Registration numbers

Properties