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4,4',4''-Phosphanetriyltris(N,N-dimethylaniline)--mercury--hydrogen chloride (2/1/2)

CAS Number: 74039-79-5
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CN(C)c(cc1)ccc1P(c(cc1)ccc1N(C)C)c(cc1)ccc1N(C)C.CN(C)c(cc1)ccc1P(c(cc1)ccc1N(C)C)c(cc1)ccc1N(C)C.Cl.Cl.[Hg]
Molecule Information
Mutagenic: none Tumorigenic: high Irritant: none
Formula
Hg.HCl.HCl.C24H30N3P.C24H30N3P
Molecular Weight
391.497
Drug-likeness
-13.651
CAS
74039-79-5
InChI key
DJNMZHJPZRJGFP-UHFFFAOYSA-N
SMILES
CN(C)c(cc1)ccc1P(c(cc1)ccc1N(C)C)c(cc1)ccc1N(C)C.CN(C)c(cc1)ccc1P(c(cc1)ccc1N(C)C)c(cc1)ccc1N(C)C.Cl.Cl.[Hg]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
high
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 74039-79-5
Molecule Name 4,4',4''-Phosphanetriyltris(N,N-dimethylaniline)--mercury--hydrogen chloride (2/1/2)
Molecular Formula Hg.HCl.HCl.C24H30N3P.C24H30N3P
SMILES CN(C)c(cc1)ccc1P(c(cc1)ccc1N(C)C)c(cc1)ccc1N(C)C.CN(C)c(cc1)ccc1P(c(cc1)ccc1N(C)C)c(cc1)ccc1N(C)C.Cl.Cl.[Hg]
InChI InChI=1S/2C24H30N3P.2ClH.Hg/c2*1-25(2)19-7-13-22(14-8-19)28(23-15-9-20(10-16-23)26(3)4)24-17-11-21(12-18-24)27(5)6;;;/h2*7-18H,1-6H3;2*1H;
InChI Key DJNMZHJPZRJGFP-UHFFFAOYSA-N
CanonicalSyTyLFy 57bbceb4f4c86958
TotalMolweight 1056.51
Molecular Weight 391.497
MonoisotopicMass 391.217734
CLogP 4.6755
CLogS -5.159
H Acceptors 3
TotalSurfaceArea 303.99
Relative PSA 0.035034
PolarSurfaceArea 23.31
Drug-likeness -13.651
Mutagenic none
Tumorigenic high
Reproductive Effective none
Irritant none
Shape Index 0.46429
Molecula Flexibility 0.54545
Molecular Complexity 0.63799
Fragments 5
Non HAtoms 28
NonCHAtoms 4
Electronegative Atoms 4
Rotatable Bond 6
Rings Closures 3
Small Rings 3
Aromatic Rings 3
Aromatic Atoms 18
Sp3Atoms 7
Symmetricatoms 21
Amines 3
Aromatic Amines 3

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