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PUBCHEM_71310531

CAS Number: 666826-16-0
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FC(c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1)(F)F.C1/C=C\CC/C=C\C1.C1/C=C\CC/C=C\C1.[Ir]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
Ir.C32H12BF24.C8H12.C8H12
Molecular Weight
863.21
Drug-likeness
-12.964
CAS
666826-16-0
InChI key
ZFOUGNAJKPZBPO-OHMXELITSA-N
SMILES
FC(c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1)(F)F.C1/C=C\CC/C=C\C1.C1/C=C\CC/C=C\C1.[Ir]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 666826-16-0
Molecule Name PUBCHEM_71310531
Molecular Formula Ir.C32H12BF24.C8H12.C8H12
SMILES FC(c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1)(F)F.C1/C=C\CC/C=C\C1.C1/C=C\CC/C=C\C1.[Ir]
InChI InChI=1S/C32H12BF24.2C8H12.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;2*1-2-4-6-8-7-5-3-1;/h1-12H;2*1-2,7-8H,3-6H2;/q-1;
InChI Key ZFOUGNAJKPZBPO-OHMXELITSA-N
CanonicalSyTyLFy 92647679ff772866
TotalMolweight 1271.8
Molecular Weight 863.21
MonoisotopicMass 863.064877
CLogP 12.318
CLogS -10.374
TotalSurfaceArea 501.76
Drug-likeness -12.964
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Nasty Functions unwanted atom
Shape Index 0.19298
Molecula Flexibility 0.51634
Molecular Complexity 0.88315
Fragments 4
Non HAtoms 57
NonCHAtoms 25
Electronegative Atoms 24
Rotatable Bond 12
Rings Closures 4
Small Rings 4
Aromatic Rings 4
Aromatic Atoms 24
Sp3Atoms 8
Symmetricatoms 50

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