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CLR1501

CAT: 0931-T14985-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T14985-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1250963-36-0
Target
Others
Related Pathways
Others
Bioactivity
CLR1501 is a fluorescently labeled CLR1404 analog and a cancer cell-selective fluorescence compound[1][2].
Smiles
O=P([O-])(OCCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)C2=C3C=CC=[N]3[B+3]([F-])([F-])[N-]4C=CC=C24)OCC[N+](C)(C)C
Molecular Formula
C38H59BF2N3O4P
Molecular Weight
701.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5,5-Difluoro-10-(4-(18-((oxido(2-(trimethylammonio)ethoxy)phosphoryl)oxy)octadecyl)phenyl)-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
CAS Number1250963-36-0
PubChem CID49785785
IUPAC Name18-[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]octadecyl 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC38H59BF2N3O4P
Molecular Weight701.7
Topological Polar Surface Area66.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count25
Heavy Atom Count49
Formal Charge0
Complexity1100
SMILES
[B-]1(N2C=CC=C2C(=C3[N+]1=CC=C3)C4=CC=C(C=C4)CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C)(F)F
InChI
InChI=1S/C38H59BF2N3O4P/c1-44(2,3)31-33-48-49(45,46)47-32-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-22-34-25-27-35(28-26-34)38-36-23-20-29-42(36)39(40,41)43-30-21-24-37(38)43/h20-21,23-30H,4-19,22,31-33H2,1-3H3
InChIKey
MOFPGNQNEMXVDS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5,5-Difluoro-10-(4-(18-((oxido(2-(trimethylammonio)ethoxy)phosphoryl)oxy)octadecyl)phenyl)-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
CAS: 1250963-36-0
CID: 49785785
Formula: C38H59BF2N3O4P
MW: 701.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight701.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count25
Exact Mass701.4304309
Monoisotopic Mass701.4304309
Topological Polar Surface Area66.5 Ų
Heavy Atom Count49
Formal Charge0
Complexity1100
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

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