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CAT: 0926-ESD44449-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-ESD44449-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2304444-49-1
Smiles
CCCCCCCCCCCC1=C (SC2=C1SC3=C2N (C4=C3C5=NSN=C5C6=C4N (C7=C6SC8=C7SC (=C8CCCCCCCCCCC) C=C9C (=C (C#N) C#N) C1=CC (=C (C=C1C9=O) F) F) CC (CC) CCCC) CC (CC) CCCC) C=C1C (=C (C#N) C#N) C2=CC (=C (C=C2C1=O) F) F
Molecular Formula
C82H86F4N8O2S5
Molecular Weight
1,451.9 g/mol
Controlled
No

Chemical Information

2,2'-(((12,13-Bis(2-ethylhexyl)-3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2'',3'':4',5']thieno[2',3':4,5]pyrrolo[3,2-g]thieno[2',3':4,5]thieno[3,2-b]indole-2,10-diyl)bis(methaneylylidene))bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile
CAS Number2304444-49-1
PubChem CID145705715
IUPAC Name2-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
Molecular FormulaC82H86F4N8O2S5
Molecular Weight1451.9
XLogP26.9
Topological Polar Surface Area306
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count17
Rotatable Bond Count34
Heavy Atom Count101
Formal Charge0
Complexity3000
SMILES
CCCCCCCCCCCC1=C(SC2=C1SC3=C2N(C4=C3C5=NSN=C5C6=C4N(C7=C6SC8=C7SC(=C8CCCCCCCCCCC)C=C9C(=C(C#N)C#N)C1=CC(=C(C=C1C9=O)F)F)CC(CC)CCCC)CC(CC)CCCC)C=C1C(=C(C#N)C#N)C2=CC(=C(C=C2C1=O)F)F
InChI
InChI=1S/C82H86F4N8O2S5/c1-7-13-17-19-21-23-25-27-29-33-51-63(39-57-65(49(41-87)42-88)53-35-59(83)61(85)37-55(53)75(57)95)97-81-73-79(99-77(51)81)67-69-70(92-101-91-69)68-72(71(67)93(73)45-47(11-5)31-15-9-3)94(46-48(12-6)32-16-10-4)74-80(68)100-78-52(34-30-28-26-24-22-20-18-14-8-2)64(98-82(74)78)40-58-66(50(43-89)44-90)54-36-60(84)62(86)38-56(54)76(58)96/h35-40,47-48H,7-34,45-46H2,1-6H3
InChIKey
XJRVXAOYOOOQLU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2'-(((12,13-Bis(2-ethylhexyl)-3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2'',3'':4',5']thieno[2',3':4,5]pyrrolo[3,2-g]thieno[2',3':4,5]thieno[3,2-b]indole-2,10-diyl)bis(methaneylylidene))bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile
CAS: 2304444-49-1
CID: 145705715
Formula: C82H86F4N8O2S5
MW: 1451.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1451.9
XLogP326.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count17
Rotatable Bond Count34
Exact Mass1450.54134253
Monoisotopic Mass1450.54134253
Topological Polar Surface Area306 Ų
Heavy Atom Count101
Formal Charge0
Complexity3000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count2
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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