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121556-56-7 | Benzoxazolium, 2-[2-[2-chloro-3-[2-(3-ethyl-5-phenyl-2(3H)-benzoxazolylidene)ethylidene]-1-cyclopenten-1-yl]ethenyl]-3-ethyl-5-phenyl-, iodide (1:1)
CAS No: 121556-56-7 Catalog No: AG00159R MDL No:
Product Description
Catalog Number:
AG00159R
Chemical Name:
Benzoxazolium, 2-[2-[2-chloro-3-[2-(3-ethyl-5-phenyl-2(3H)-benzoxazolylidene)ethylidene]-1-cyclopenten-1-yl]ethenyl]-3-ethyl-5-phenyl-, iodide (1:1)
CAS Number:
121556-56-7
Molecular Formula:
C39H34ClIN2O2
Molecular Weight:
725.0569
IUPAC Name:
2-[2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole;iodide
InChI:
InChI=1S/C39H34ClN2O2.HI/c1-3-41-33-25-31(27-11-7-5-8-12-27)17-21-35(33)43-37(41)23-19-29-15-16-30(39(29)40)20-24-38-42(4-2)34-26-32(18-22-36(34)44-38)28-13-9-6-10-14-28;/h5-14,17-26H,3-4,15-16H2,1-2H3;1H/q+1;/p-1
InChI Key:
FVCRZFDYEXJJLI-UHFFFAOYSA-M
SMILES:
CCn1c(=CC=C2CCC(=C2Cl)C=Cc2oc3c([n+]2CC)cc(cc3)c2ccccc2)oc2c1cc(cc2)c1ccccc1.[I-]
Properties
Complexity:
1030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
724.135g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
725.067g/mol
Monoisotopic Mass:
724.135g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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