3-Butyl-2-(2-[3-[2-(3-butyl-1,1-dimethyl-1,3-dihydrobenzo[E]indol-2-ylidene)ethylidene]-2-chloro-cyclohex-1-enyl]vinyl)-1,1-dimethyl-1H-benzo[E]indolium hexafluorophosphate

C₄₆H₅₂ClF₆N₂PCAS 885691-99-6813.35 g/mol

Open in Covalent MOL file

Alkene Tertiary amine Vinyl halide

Properties

Molecular formula: C₄₆H₅₂ClF₆N₂P
Molar mass: 813.35 g/mol
Exact mass: 812.3461 Da
logP: 16.19Crippen estimate
Polar surface area: 6.3 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 9
Double bonds: E, E, EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

885691-99-6

SMILES

CCCCN\1C2=C(C3=CC=CC=C3C=C2)C(/C1=C\C=C\4/CCCC(=C4Cl)/C=C/C5=[N+](C6=C(C5(C)C)C7=CC=CC=C7C=C6)CCCC)(C)C.F[P-](F)(F)(F)(F)F

InChIKey

FNOMLOHXEUPFFV-UHFFFAOYSA-N

InChI

InChI=1S/C46H52ClN2.F6P/c1-7-9-30-48-38-26-22-32-16-11-13-20-36(32)42(38)45(3,4)40(48)28-24-34-18-15-19-35(44(34)47)25-29-41-46(5,6)43-37-21-14-12-17-33(37)23-27-39(43)49(41)31-10-8-2;1-7(2,3,4,5)6/h11-14,16-17,20-29H,7-10,15,18-19,30-31H2,1-6H3;/q+1;-1

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Names and synonyms

1 names

3-Butyl-2-(2-[3-[2-(3-butyl-1,1-dimethyl-1,3-dihydro-benzo[e]indol-2-ylidene)-ethylidene]-2-chloro-cyclohex-1-enyl]-vinyl)-1,1-dimethyl-1H-benzo[e]indolium hexafluorophosphate

Work with 3-Butyl-2-(2-[3-[2-(3-butyl-1,1-dimethyl-1,3-dihydrobenzo[E]indol-2-ylidene)ethylidene]-2-chloro-cyclohex-1-enyl]vinyl)-1,1-dimethyl-1H-benzo[E]indolium hexafluorophosphate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Elsewhere

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