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Home > Fluorides > 125127-62-0
125127-62-0 | Benz[cd]indolium, 1-ethyl-2-[2-[3-[2-(1-ethylbenz[cd]indol-2(1H)-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl]ethenyl]-, tetrafluoroborate(1-) (1:1)
CAS No: 125127-62-0 Catalog No: AG000N8V MDL No:
Product Description
Catalog Number:
AG000N8V
Chemical Name:
Benz[cd]indolium, 1-ethyl-2-[2-[3-[2-(1-ethylbenz[cd]indol-2(1H)-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl]ethenyl]-, tetrafluoroborate(1-) (1:1)
CAS Number:
125127-62-0
Molecular Formula:
C41H35BF4N2
Molecular Weight:
642.5346
IUPAC Name:
1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole;tetrafluoroborate
InChI:
InChI=1S/C41H35N2.BF4/c1-3-42-35(33-18-8-14-29-16-10-20-37(42)40(29)33)26-24-31-22-23-32(39(31)28-12-6-5-7-13-28)25-27-36-34-19-9-15-30-17-11-21-38(41(30)34)43(36)4-2;2-1(3,4)5/h5-21,24-27H,3-4,22-23H2,1-2H3;/q+1;-1
InChI Key:
ZVTZTDQIZVNVEY-UHFFFAOYSA-N
SMILES:
F[B-](F)(F)F.CC[N+]1=C(/C=C/C2=C(C(=C/C=c\3/n(CC)c4c5c3cccc5ccc4)CC2)c2ccccc2)c2c3c1cccc3ccc2
Properties
Complexity:
1150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
642.283g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
642.549g/mol
Monoisotopic Mass:
642.283g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
6.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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