acetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane

C50H45O2P — CID 173280384

IUPACacetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane
SMILESCC(=O)O.Pc1ccccc1-c1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H11P.3C12H10.C2H4O2/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;3*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2(3)4/h1-9H,13H2;3*1-10H;1H3,(H,3,4)
InChIKeyREZAKODXOMGYDV-UHFFFAOYSA-N
MW708.88 g/mol
LogP13.01
Rot. Bonds4

About acetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane

acetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane (PubChem CID 173280384) has the molecular formula C50H45O2P and a molecular weight of 708.88 g/mol. Its IUPAC name is acetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane.

Molecular Properties

Compound Nameacetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane
PubChem CID173280384
Molecular FormulaC50H45O2P
Molecular Weight708.88 g/mol
Exact Mass708.32
IUPAC Nameacetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane
SMILESCC(=O)O.Pc1ccccc1-c1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H11P.3C12H10.C2H4O2/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;3*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2(3)4/h1-9H,13H2;3*1-10H;1H3,(H,3,4)
InChIKeyREZAKODXOMGYDV-UHFFFAOYSA-N
XLogP13.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.88
LogP ≤ 513.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane?
The IUPAC name of acetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane (CID 173280384) is acetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane.
What is the SMILES notation for acetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane?
The canonical SMILES for acetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane is CC(=O)O.Pc1ccccc1-c1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of acetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane?
The InChIKey is REZAKODXOMGYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11P.3C12H10.C2H4O2/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;3*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2(3)4/h1-9H,13H2;3*1-10H;1H3,(H,3,4).
What are the key properties of acetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane?
acetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane has a molecular weight of 708.88 g/mol, XLogP of 13.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tris(1,1'-biphenyl);(2-phenylphenyl)phosphane is sourced from PubChem (CID 173280384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).