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D149 Dye

CAT: 0013-GTR19340027-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19340027-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
D149 Dye is a metal-free organic sensitizer with a high extinction coefficient, derived from an indoline structure. It is widely used in research applications, particularly in dye-sensitized solar cells (DSSCs), for both in vitro photoelectrochemical studies and the development of new light-harvesting materials.
CAS Number
786643-20-7
Molecular Weight
741.94
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[(2E,5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CAS Number786643-20-7
PubChem CID58239565
IUPAC Name2-[(2E,5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
Molecular FormulaC42H35N3O4S3
Molecular Weight741.9
XLogP9.7
Topological Polar Surface Area164
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count52
Formal Charge0
Complexity1480
SMILES
CCN1C(=O)/C(=C\2/N(C(=O)/C(=C/C3=CC4=C(C=C3)N(C5C4CCC5)C6=CC=C(C=C6)C=C(C7=CC=CC=C7)C8=CC=CC=C8)/S2)CC(=O)O)/SC1=S
InChI
InChI=1S/C42H35N3O4S3/c1-2-43-40(49)38(52-42(43)50)41-44(25-37(46)47)39(48)36(51-41)24-27-18-21-35-33(23-27)31-14-9-15-34(31)45(35)30-19-16-26(17-20-30)22-32(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-13,16-24,31,34H,2,9,14-15,25H2,1H3,(H,46,47)/b36-24-,41-38+
InChIKey
OZFUEQNYOBIXTB-SJIUXOFISA-N
Chemical Structure
2D Structure
2D structure of 2-[(2E,5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CAS: 786643-20-7
CID: 58239565
Formula: C42H35N3O4S3
MW: 741.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight741.9
XLogP39.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass741.17897013
Monoisotopic Mass741.17897013
Topological Polar Surface Area164 Ų
Heavy Atom Count52
Formal Charge0
Complexity1480
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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