Dicyclohexyl(2',4',6'-trimethoxy[1,1'-biphenyl]-2-yl)phosphane

CAS Number: 1000171-05-0
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COc1cc(OC)c(-c(cccc2)c2P(C2CCCCC2)C2CCCCC2)c(OC)c1
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C27H37O3P
Molecular Weight
440.562
Drug-likeness
-24.592
CAS
1000171-05-0
InChI key
NTHFAYYJLKWDAE-UHFFFAOYSA-N
SMILES
COc1cc(OC)c(-c(cccc2)c2P(C2CCCCC2)C2CCCCC2)c(OC)c1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000171-05-0
Molecule Name Dicyclohexyl(2',4',6'-trimethoxy[1,1'-biphenyl]-2-yl)phosphane
Molecular Formula C27H37O3P
SMILES COc1cc(OC)c(-c(cccc2)c2P(C2CCCCC2)C2CCCCC2)c(OC)c1
InChI InChI=1S/C27H37O3P/c1-28-20-18-24(29-2)27(25(19-20)30-3)23-16-10-11-17-26(23)31(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h10-11,16-19,21-22H,4-9,12-15H2,1-3H3
InChI Key NTHFAYYJLKWDAE-UHFFFAOYSA-N
CanonicalSyTyLFy e772abaa7e1c4f54
TotalMolweight 440.562
Molecular Weight 440.562
MonoisotopicMass 440.248032
CLogP 6.6453
CLogS -7.689
H Acceptors 3
TotalSurfaceArea 342.15
Relative PSA 0.087681
PolarSurfaceArea 41.28
Drug-likeness -24.592
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.41935
Molecula Flexibility 0.3332
Molecular Complexity 0.82405
Fragments 1
Non HAtoms 31
NonCHAtoms 4
Electronegative Atoms 4
Rotatable Bond 7
Rings Closures 4
Small Rings 4
Aromatic Rings 2
Aromatic Atoms 12
Sp3Atoms 19
Symmetricatoms 12

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