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CAT: 0127-OR1069349-03Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1069349-03Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1664293-06-4
MDL Number
MFCD31560654
Purity
97%
Smiles
N#CC(C#N)=C1C=2C=CC=CC2C(=O)C1=CC=3SC4=C(SC=5C=6C=C7C(=CC6C(C8=CC=C(C=C8)CCCCCC)(C9=CC=C(C=C9)CCCCCC)C45)C=%10SC=%11C=C(SC%11C%10C7(C%12=CC=C(C=C%12)CCCCCC)C%13=CC=C(C=C%13)CCCCCC)C=C%14C(=O)C=%15C=CC=CC%15C%14=C(C#N)C#N)C3

Chemical Information

CID 126843541
CAS Number1664293-06-4
PubChem CID126843541
IUPAC Name2-[(2Z)-2-[[20-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
Molecular FormulaC94H82N4O2S4
Molecular Weight1427.9
XLogP27.5
Topological Polar Surface Area242
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count26
Heavy Atom Count104
Formal Charge0
Complexity3040
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C6=C(S5)C=C(S6)/C=C\7/C(=C(C#N)C#N)C8=CC=CC=C8C7=O)C(C9=C4SC1=C9SC(=C1)C=C1C(=C(C#N)C#N)C2=CC=CC=C2C1=O)(C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC
InChI
InChI=1S/C94H82N4O2S4/c1-5-9-13-17-25-59-33-41-65(42-34-59)93(66-43-35-60(36-44-66)26-18-14-10-6-2)79-53-76-80(54-75(79)89-85(93)91-81(103-89)51-69(101-91)49-77-83(63(55-95)56-96)71-29-21-23-31-73(71)87(77)99)94(67-45-37-61(38-46-67)27-19-15-11-7-3,68-47-39-62(40-48-68)28-20-16-12-8-4)86-90(76)104-82-52-70(102-92(82)86)50-78-84(64(57-97)58-98)72-30-22-24-32-74(72)88(78)100/h21-24,29-54H,5-20,25-28H2,1-4H3/b77-49-,78-50?
InChIKey
HQOWCDPFDSRYRO-CDKVKFQUSA-N
Chemical Structure
2D Structure
2D structure of CID 126843541
CAS: 1664293-06-4
CID: 126843541
Formula: C94H82N4O2S4
MW: 1427.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1427.9
XLogP327.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count26
Exact Mass1427.53541740
Monoisotopic Mass1426.53206257
Topological Polar Surface Area242 Ų
Heavy Atom Count104
Formal Charge0
Complexity3040
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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