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874217-21-7 | Thiophene, 2,2'-(2,9-pentacenediyl)bis[4-hexyl-
CAS No: 874217-21-7 Catalog No: AG004GE1 MDL No:
Product Description
Catalog Number:
AG004GE1
Chemical Name:
Thiophene, 2,2'-(2,9-pentacenediyl)bis[4-hexyl-
CAS Number:
874217-21-7
Molecular Formula:
C42H42S2
Molecular Weight:
610.9129
IUPAC Name:
4-hexyl-2-[9-(4-hexylthiophen-2-yl)pentacen-2-yl]thiophene
InChI:
InChI=1S/C42H42S2/c1-3-5-7-9-11-29-17-41(43-27-29)33-15-13-31-19-37-26-40-24-36-22-34(42-18-30(28-44-42)12-10-8-6-4-2)16-14-32(36)20-38(40)25-39(37)23-35(31)21-33/h13-28H,3-12H2,1-2H3
InChI Key:
FHFJBECFQATDBP-UHFFFAOYSA-N
SMILES:
CCCCCCc1csc(c1)c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cc(cc1)c1scc(c1)CCCCCC
Properties
Complexity:
800
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
610.273g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
610.918g/mol
Monoisotopic Mass:
610.273g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
56.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
15.5
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