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159452-53-6 | 1,4-Benzenediamine, 2,5-diethynyl-N1,N1,N4,N4-tetraoctyl-
CAS No: 159452-53-6 Catalog No: AG001QPE MDL No:
Product Description
Catalog Number:
AG001QPE
Chemical Name:
1,4-Benzenediamine, 2,5-diethynyl-N1,N1,N4,N4-tetraoctyl-
CAS Number:
159452-53-6
Molecular Formula:
C42H72N2
Molecular Weight:
605.0345
IUPAC Name:
2,5-diethynyl-1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
InChI:
InChI=1S/C42H72N2/c1-7-13-17-21-25-29-33-43(34-30-26-22-18-14-8-2)41-37-40(12-6)42(38-39(41)11-5)44(35-31-27-23-19-15-9-3)36-32-28-24-20-16-10-4/h5-6,37-38H,7-10,13-36H2,1-4H3
InChI Key:
VMFPKULGUBBDHI-UHFFFAOYSA-N
SMILES:
CCCCCCCCN(c1cc(C#C)c(cc1C#C)N(CCCCCCCC)CCCCCCCC)CCCCCCCC
Properties
Complexity:
631
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
604.57g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
605.052g/mol
Monoisotopic Mass:
604.57g/mol
Rotatable Bond Count:
32
Topological Polar Surface Area:
6.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
16.3
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