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S-DNTT-10 [for organic electronics]

CAT: 0127-OR1079782-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1079782-01Size:100 mg
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CAS Number
2648594-24-3
Synonyms
3,10-Didecylnaphtho[2,1-b]naphtho[1',2':4,5]thieno[2,3-d]thiophene / 21DNTT-10
Purity
>99.5%
Smiles
CCCCCCCCCCC1=CC2=C (C=C1) C3=C (C=C2) SC4=C3SC5=C4C6=C (C=C5) C=C (C=C6) CCCCCCCCCC

Chemical Information

S-DNTT-10 [for organic electronics]
CAS Number2648594-24-3
PubChem CID164512793
IUPAC Name6,18-didecyl-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene
Molecular FormulaC42H52S2
Molecular Weight621.0
XLogP18.1
Topological Polar Surface Area56.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count18
Heavy Atom Count44
Formal Charge0
Complexity744
SMILES
CCCCCCCCCCC1=CC2=C(C=C1)C3=C(C=C2)SC4=C3SC5=C4C6=C(C=C5)C=C(C=C6)CCCCCCCCCC
InChI
InChI=1S/C42H52S2/c1-3-5-7-9-11-13-15-17-19-31-21-25-35-33(29-31)23-27-37-39(35)41-42(43-37)40-36-26-22-32(30-34(36)24-28-38(40)44-41)20-18-16-14-12-10-8-6-4-2/h21-30H,3-20H2,1-2H3
InChIKey
AGHKOJFZLRNNRI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S-DNTT-10 [for organic electronics]
CAS: 2648594-24-3
CID: 164512793
Formula: C42H52S2
MW: 621.0
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight621.0
XLogP318.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count18
Exact Mass620.35104401
Monoisotopic Mass620.35104401
Topological Polar Surface Area56.5 Ų
Heavy Atom Count44
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes