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581092-53-7 | 1-Benzyl-2-[3-(1-benzyl-1,3-dimethyl-1H-benzo[e]indol-2(3H);-ylidene);-1-propen-1-yl]-1,3-dimethyl-1H-benzo[e]indol-3-ium Hexafluorophosphate
CAS No: 581092-53-7 Catalog No: AG003DZE MDL No:MFCD26961168
Product Description
Catalog Number:
AG003DZE
Chemical Name:
1-Benzyl-2-[3-(1-benzyl-1,3-dimethyl-1H-benzo[e]indol-2(3H);-ylidene);-1-propen-1-yl]-1,3-dimethyl-1H-benzo[e]indol-3-ium Hexafluorophosphate
CAS Number:
581092-53-7
Molecular Formula:
C45H41F6N2P
Molecular Weight:
754.7846
MDL Number:
MFCD26961168
IUPAC Name:
1-benzyl-2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;hexafluorophosphate
InChI:
InChI=1S/C45H41N2.F6P/c1-44(30-32-16-7-5-8-17-32)40(46(3)38-28-26-34-20-11-13-22-36(34)42(38)44)24-15-25-41-45(2,31-33-18-9-6-10-19-33)43-37-23-14-12-21-35(37)27-29-39(43)47(41)4;1-7(2,3,4,5)6/h5-29H,30-31H2,1-4H3;/q+1;-1
InChI Key:
ZKQHYSZGBRQBRF-UHFFFAOYSA-N
SMILES:
F[P-](F)(F)(F)(F)F.CN1c2ccc3c(c2C(/C/1=C\C=C\C1=[N+](C)c2c(C1(C)Cc1ccccc1)c1ccccc1cc2)(C)Cc1ccccc1)cccc3
Properties
Complexity:
1170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
754.291g/mol
Formal Charge:
0
Heavy Atom Count:
54
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
754.801g/mol
Monoisotopic Mass:
754.291g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
6.2A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
2
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