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7227-69-2

CAS Number: 7227-69-2
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CC(C)C(CCC(C)C1)C1(C[PH+](c1ccccc1)c1ccccc1)O.CC(C)C(CCC(C)C1)C1(C[PH+](c1ccccc1)c1ccccc1)O.Cl[Rh]Cl.Cl[Rh](Cl)[ClH+].O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HCl3Rh.Cl2Rh.C23H32OP.C23H32OP.H2O
Molecular Weight
355.48
Drug-likeness
-22.56
CAS
7227-69-2
InChI key
NZEVEMQVQLHOOU-UHFFFAOYSA-L
SMILES
CC(C)C(CCC(C)C1)C1(C[PH+](c1ccccc1)c1ccccc1)O.CC(C)C(CCC(C)C1)C1(C[PH+](c1ccccc1)c1ccccc1)O.Cl[Rh]Cl.Cl[Rh](Cl)[ClH+].O
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 7227-69-2
Molecule Name 7227-69-2
Molecular Formula HCl3Rh.Cl2Rh.C23H32OP.C23H32OP.H2O
SMILES CC(C)C(CCC(C)C1)C1(C[PH+](c1ccccc1)c1ccccc1)O.CC(C)C(CCC(C)C1)C1(C[PH+](c1ccccc1)c1ccccc1)O.Cl[Rh]Cl.Cl[Rh](Cl)[ClH+].O
InChI InChI=1S/2C23H31OP.5ClH.H2O.2Rh/c2*1-18(2)22-15-14-19(3)16-23(22,24)17-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21;;;;;;;;/h2*4-13,18-19,22,24H,14-17H2,1-3H3;5*1H;1H2;;/q;;;;;;;;+2;+3/p-2
InChI Key NZEVEMQVQLHOOU-UHFFFAOYSA-L
CanonicalSyTyLFy 961d9c6d3a058a8
TotalMolweight 1113.07
Molecular Weight 355.48
MonoisotopicMass 355.219077
CLogP 5.6927
CLogS -5.834
H Acceptors 1
H Donors 1
TotalSurfaceArea 272.35
Relative PSA 0.0481
PolarSurfaceArea 20.23
Drug-likeness -22.56
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Nasty Functions phosphonium
Shape Index 0.4
Molecula Flexibility 0.54024
Molecular Complexity 0.73783
Fragments 5
Non HAtoms 25
NonCHAtoms 2
Electronegative Atoms 2
StereoCenters 3
Rotatable Bond 5
Rings Closures 3
Small Rings 3
Aromatic Rings 2
Aromatic Atoms 12
Sp3Atoms 13
Symmetricatoms 9
StereoCon unknown chirality

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