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850374-71-9 | 1,10-Phenanthroline, 3-[[2,5-bis(dodecyloxy)-4-iodophenyl]ethynyl]-
CAS No: 850374-71-9 Catalog No: AG004ZV1 MDL No:
Product Description
Catalog Number:
AG004ZV1
Chemical Name:
1,10-Phenanthroline, 3-[[2,5-bis(dodecyloxy)-4-iodophenyl]ethynyl]-
CAS Number:
850374-71-9
Molecular Formula:
C44H59IN2O2
Molecular Weight:
774.8559
IUPAC Name:
3-[2-(2,5-didodecoxy-4-iodophenyl)ethynyl]-1,10-phenanthroline
InChI:
InChI=1S/C44H59IN2O2/c1-3-5-7-9-11-13-15-17-19-21-30-48-41-34-40(45)42(49-31-22-20-18-16-14-12-10-8-6-4-2)33-38(41)26-25-36-32-39-28-27-37-24-23-29-46-43(37)44(39)47-35-36/h23-24,27-29,32-35H,3-22,30-31H2,1-2H3
InChI Key:
BEJUTAVDHWKULT-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCOc1cc(C#Cc2cnc3c(c2)ccc2c3nccc2)c(cc1I)OCCCCCCCCCCCC
Properties
Complexity:
902
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
774.362g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
774.872g/mol
Monoisotopic Mass:
774.362g/mol
Rotatable Bond Count:
26
Topological Polar Surface Area:
44.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
16.2
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