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Rhodamine dithenoyl hydrazide

CAT: 0127-BUP23158Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP23158Size:1 mg
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CAS Number
2740257-94-5
Purity
≥95%
Smiles
O=C (C=1SC=CC1) N (C (=O) C=2SC=CC2) N3C (=O) C=4C=CC=CC4C53C6=CC=C (C=C6OC7=CC (=CC=C75) N (CC) CC) N (CC) CC

Chemical Information

Rhodamine dithenoyl hydrazide
CAS Number2740257-94-5
PubChem CID163335281
IUPAC NameN-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-N-(thiophene-2-carbonyl)thiophene-2-carboxamide
Molecular FormulaC38H36N4O4S2
Molecular Weight676.8
XLogP8.3
Topological Polar Surface Area130
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count48
Formal Charge0
Complexity1120
SMILES
CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)N3N(C(=O)C6=CC=CS6)C(=O)C7=CC=CS7
InChI
InChI=1S/C38H36N4O4S2/c1-5-39(6-2)25-17-19-29-31(23-25)46-32-24-26(40(7-3)8-4)18-20-30(32)38(29)28-14-10-9-13-27(28)35(43)42(38)41(36(44)33-15-11-21-47-33)37(45)34-16-12-22-48-34/h9-24H,5-8H2,1-4H3
InChIKey
GPAKQTVSGMTUOI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Rhodamine dithenoyl hydrazide
CAS: 2740257-94-5
CID: 163335281
Formula: C38H36N4O4S2
MW: 676.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight676.8
XLogP38.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass676.21779799
Monoisotopic Mass676.21779799
Topological Polar Surface Area130 Ų
Heavy Atom Count48
Formal Charge0
Complexity1120
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