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IR-1061

CAS No.:
155614-01-0
Catalog Number:
AG00ACP0
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG00ACP0
Chemical Name:
IR-1061
CAS Number:
155614-01-0
MDL Number:
MFCD00191915
IUPAC Name:
4-[(E)-2-[(3Z)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;tetrafluoroborate
InChI:
InChI=1S/C44H34ClS2.BF4/c45-44-38(26-24-32-28-40(34-14-5-1-6-15-34)46-41(29-32)35-16-7-2-8-17-35)22-13-23-39(44)27-25-33-30-42(36-18-9-3-10-19-36)47-43(31-33)37-20-11-4-12-21-37;2-1(3,4)5/h1-12,14-21,24-31H,13,22-23H2;/q+1;-1
InChI Key:
QRLZQHNDSCIJTI-UHFFFAOYSA-N
Properties
Complexity:
1090  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2  
Exact Mass:
748.182g/mol
Formal Charge:
0
Heavy Atom Count:
52  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
749.13g/mol
Monoisotopic Mass:
748.182g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
53.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Properties