tris(4-(1-phenylethyl)phenol);phosphorous acid

C42H45O6P — CID 71357696

IUPACtris(4-(1-phenylethyl)phenol);phosphorous acid
SMILESCC(c1ccccc1)c1ccc(O)cc1.CC(c1ccccc1)c1ccc(O)cc1.CC(c1ccccc1)c1ccc(O)cc1.OP(O)O
InChIInChI=1S/3C14H14O.H3O3P/c3*1-11(12-5-3-2-4-6-12)13-7-9-14(15)10-8-13;1-4(2)3/h3*2-11,15H,1H3;1-3H
InChIKeyXOPBOVOFSYLJPU-UHFFFAOYSA-N
MW676.79 g/mol
LogP9.82
Rot. Bonds6

About tris(4-(1-phenylethyl)phenol);phosphorous acid

tris(4-(1-phenylethyl)phenol);phosphorous acid (PubChem CID 71357696) has the molecular formula C42H45O6P and a molecular weight of 676.79 g/mol. Its IUPAC name is tris(4-(1-phenylethyl)phenol);phosphorous acid.

Molecular Properties

Compound Nametris(4-(1-phenylethyl)phenol);phosphorous acid
PubChem CID71357696
Molecular FormulaC42H45O6P
Molecular Weight676.79 g/mol
Exact Mass676.30
IUPAC Nametris(4-(1-phenylethyl)phenol);phosphorous acid
SMILESCC(c1ccccc1)c1ccc(O)cc1.CC(c1ccccc1)c1ccc(O)cc1.CC(c1ccccc1)c1ccc(O)cc1.OP(O)O
InChIInChI=1S/3C14H14O.H3O3P/c3*1-11(12-5-3-2-4-6-12)13-7-9-14(15)10-8-13;1-4(2)3/h3*2-11,15H,1H3;1-3H
InChIKeyXOPBOVOFSYLJPU-UHFFFAOYSA-N
XLogP9.82
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.79
LogP ≤ 59.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(4-(1-phenylethyl)phenol);phosphorous acid?
The IUPAC name of tris(4-(1-phenylethyl)phenol);phosphorous acid (CID 71357696) is tris(4-(1-phenylethyl)phenol);phosphorous acid.
What is the SMILES notation for tris(4-(1-phenylethyl)phenol);phosphorous acid?
The canonical SMILES for tris(4-(1-phenylethyl)phenol);phosphorous acid is CC(c1ccccc1)c1ccc(O)cc1.CC(c1ccccc1)c1ccc(O)cc1.CC(c1ccccc1)c1ccc(O)cc1.OP(O)O.
What is the InChIKey of tris(4-(1-phenylethyl)phenol);phosphorous acid?
The InChIKey is XOPBOVOFSYLJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H14O.H3O3P/c3*1-11(12-5-3-2-4-6-12)13-7-9-14(15)10-8-13;1-4(2)3/h3*2-11,15H,1H3;1-3H.
What are the key properties of tris(4-(1-phenylethyl)phenol);phosphorous acid?
tris(4-(1-phenylethyl)phenol);phosphorous acid has a molecular weight of 676.79 g/mol, XLogP of 9.82, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-(1-phenylethyl)phenol);phosphorous acid is sourced from PubChem (CID 71357696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).