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7226-25-7

CAS Number: 7226-25-7
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OC(C(F)(F)F)O.OC(C(F)(F)F)O.OC(C(F)(F)F)=O.OC(C(F)(F)F)=O.C(CC1)CCC1P(C1NCCCC1)C1NCCCC1.C(CC1)CCC1P(C1NCC=CC1)c1ncccc1.[Mo].[Mo]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
Mo.Mo.C16H23N2P.C16H31N2P.C2HO2F3.C2HO2F3.C2H3O2F3.C2H3O2F3
Molecular Weight
274.347
Drug-likeness
-21.203
CAS
7226-25-7
InChI key
SNFSEZLXAVELLA-UHFFFAOYSA-N
SMILES
OC(C(F)(F)F)O.OC(C(F)(F)F)O.OC(C(F)(F)F)=O.OC(C(F)(F)F)=O.C(CC1)CCC1P(C1NCCCC1)C1NCCCC1.C(CC1)CCC1P(C1NCC=CC1)c1ncccc1.[Mo].[Mo]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 7226-25-7
Molecule Name 7226-25-7
Molecular Formula Mo.Mo.C16H23N2P.C16H31N2P.C2HO2F3.C2HO2F3.C2H3O2F3.C2H3O2F3
SMILES OC(C(F)(F)F)O.OC(C(F)(F)F)O.OC(C(F)(F)F)=O.OC(C(F)(F)F)=O.C(CC1)CCC1P(C1NCCCC1)C1NCCCC1.C(CC1)CCC1P(C1NCC=CC1)c1ncccc1.[Mo].[Mo]
InChI InChI=1S/C16H31N2P.C16H25N2P.2C2H3F3O2.2C2HF3O2.2Mo/c2*1-2-8-14(9-3-1)19(15-10-4-6-12-17-15)16-11-5-7-13-18-16;4*3-2(4,5)1(6)7;;/h14-18H,1-13H2;4-7,10,12,14,16,18H,1-3,8-9,11,13,19H2;2*1,6-7H;2*(H,6,7);;
InChI Key SNFSEZLXAVELLA-UHFFFAOYSA-N
CanonicalSyTyLFy 9a03b5e3361237a8
TotalMolweight 1208.76
Molecular Weight 274.347
MonoisotopicMass 274.159885
CLogP 3.5015
CLogS -3.476
H Acceptors 2
H Donors 1
TotalSurfaceArea 211.05
Relative PSA 0.10628
PolarSurfaceArea 38.51
Drug-likeness -21.203
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.47368
Molecula Flexibility 0.46444
Molecular Complexity 0.74882
Fragments 8
Non HAtoms 19
NonCHAtoms 3
Electronegative Atoms 3
StereoCenters 2
Rotatable Bond 3
Rings Closures 3
Small Rings 3
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 11
Symmetricatoms 2
Aromatic Nitrogens 1
BasicNitrogens 1
StereoCon unknown chirality

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