tris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane

C42H39O3P — CID 101105292

IUPACtris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane
SMILESC[C@H](Oc1ccccc1)c1cccc(P(c2cccc([C@H](C)Oc3ccccc3)c2)c2cccc([C@H](C)Oc3ccccc3)c2)c1
InChIInChI=1S/C42H39O3P/c1-31(43-37-19-7-4-8-20-37)34-16-13-25-40(28-34)46(41-26-14-17-35(29-41)32(2)44-38-21-9-5-10-22-38)42-27-15-18-36(30-42)33(3)45-39-23-11-6-12-24-39/h4-33H,1-3H3/t31-,32-,33-/m0/s1
InChIKeyLOOIIGHTFTURFI-ZDCRTTOTSA-N
MW622.75 g/mol
LogP9.86
Rot. Bonds12

About tris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane

tris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane (PubChem CID 101105292) has the molecular formula C42H39O3P and a molecular weight of 622.75 g/mol. Its IUPAC name is tris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane.

Molecular Properties

Compound Nametris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane
PubChem CID101105292
Molecular FormulaC42H39O3P
Molecular Weight622.75 g/mol
Exact Mass622.26
IUPAC Nametris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane
SMILESC[C@H](Oc1ccccc1)c1cccc(P(c2cccc([C@H](C)Oc3ccccc3)c2)c2cccc([C@H](C)Oc3ccccc3)c2)c1
InChIInChI=1S/C42H39O3P/c1-31(43-37-19-7-4-8-20-37)34-16-13-25-40(28-34)46(41-26-14-17-35(29-41)32(2)44-38-21-9-5-10-22-38)42-27-15-18-36(30-42)33(3)45-39-23-11-6-12-24-39/h4-33H,1-3H3/t31-,32-,33-/m0/s1
InChIKeyLOOIIGHTFTURFI-ZDCRTTOTSA-N
XLogP9.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-(1-phenylethoxy)benzene
CID 64765647
4-(1-phenoxyethyl)aniline
CID 61262602
1-(chloromethyl)-3-(1-phenylethoxy)benzene
CID 175182456
1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027
4-[(1S)-1-phenylethoxy]benzoic acid
CID 28604848
tris[2,4-bis(1-phenoxyethyl)phenyl] phosphate
CID 141451812
3-[1-(3-bromophenoxy)ethyl]aniline
CID 61263689
3-[1-(3-chlorophenoxy)ethyl]aniline
CID 61263691
(1S)-1-[4-(1-phenylethoxy)phenyl]propan-1-amine
CID 78960186
N-[1-[4-(1-phenylethoxy)phenyl]ethyl]hydroxylamine
CID 10658809
1-(1-phenylethoxy)anthracene
CID 87845539
[(1S)-1-[3-[(1S)-1-diphenylphosphanylethyl]phenyl]ethyl]-diphenylphosphane
CID 46216943

Frequently Asked Questions

What is the IUPAC name of tris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane?
The IUPAC name of tris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane (CID 101105292) is tris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane.
What is the SMILES notation for tris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane?
The canonical SMILES for tris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane is C[C@H](Oc1ccccc1)c1cccc(P(c2cccc([C@H](C)Oc3ccccc3)c2)c2cccc([C@H](C)Oc3ccccc3)c2)c1.
What is the InChIKey of tris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane?
The InChIKey is LOOIIGHTFTURFI-ZDCRTTOTSA-N. The full InChI is InChI=1S/C42H39O3P/c1-31(43-37-19-7-4-8-20-37)34-16-13-25-40(28-34)46(41-26-14-17-35(29-41)32(2)44-38-21-9-5-10-22-38)42-27-15-18-36(30-42)33(3)45-39-23-11-6-12-24-39/h4-33H,1-3H3/t31-,32-,33-/m0/s1.
What are the key properties of tris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane?
tris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane has a molecular weight of 622.75 g/mol, XLogP of 9.86, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-[(1S)-1-phenoxyethyl]phenyl]phosphane is sourced from PubChem (CID 101105292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).