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PTB7-Th

CAT: 0926-UIC79166-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-UIC79166-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1469791-66-9
MDL Number
MFCD00917370
Molecular Formula
(C49H57FO2S6) n
Controlled
No

Chemical Information

Pbdttt-eft
CAS Number1469791-66-9
PubChem CID171369720
IUPAC Nameazane;2-ethylhexyl 6-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-(5-heptan-3-ylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
Molecular FormulaC50H64FNO2S6
Molecular Weight922.4
Topological Polar Surface Area197
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count22
Heavy Atom Count60
Formal Charge0
Complexity1310
SMILES
CCCCC(CC)CC1=CC=C(S1)C2=C3C=C(SC3=C(C4=C2SC(=C4)C5=C6C(=C(S5)C)C(=C(S6)C(=O)OCC(CC)CCCC)F)C7=CC=C(S7)C(CC)CCCC)C.N
InChI
InChI=1S/C50H61FO2S6.H3N/c1-9-15-18-31(12-4)26-34-21-22-38(56-34)42-35-25-29(7)54-45(35)43(39-24-23-37(57-39)33(14-6)20-17-11-3)36-27-40(58-46(36)42)47-48-41(30(8)55-47)44(51)49(59-48)50(52)53-28-32(13-5)19-16-10-2;/h21-25,27,31-33H,9-20,26,28H2,1-8H3;1H3
InChIKey
WFHFKMBHJATLLI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pbdttt-eft
CAS: 1469791-66-9
CID: 171369720
Formula: C50H64FNO2S6
MW: 922.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight922.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count22
Exact Mass921.32453549
Monoisotopic Mass921.32453549
Topological Polar Surface Area197 Ų
Heavy Atom Count60
Formal Charge0
Complexity1310
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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