[6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate

C31H25N2O2P — CID 5256996

IUPAC[6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2cc(P(c3ccccc3)c3ccccc3)ccc2c1/N=N/c1ccc(C)cc1
InChIInChI=1S/C31H25N2O2P/c1-22-13-16-25(17-14-22)32-33-31-29-19-18-28(21-24(29)15-20-30(31)35-23(2)34)36(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-21H,1-2H3/b33-32+
InChIKeyYTJSSKOKAFHVLR-ULIFNZDWSA-N
MW488.53 g/mol
LogP7.25
Rot. Bonds6

About [6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate

[6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate (PubChem CID 5256996) has the molecular formula C31H25N2O2P and a molecular weight of 488.53 g/mol. Its IUPAC name is [6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate
PubChem CID5256996
Molecular FormulaC31H25N2O2P
Molecular Weight488.53 g/mol
Exact Mass488.17
IUPAC Name[6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2cc(P(c3ccccc3)c3ccccc3)ccc2c1/N=N/c1ccc(C)cc1
InChIInChI=1S/C31H25N2O2P/c1-22-13-16-25(17-14-22)32-33-31-29-19-18-28(21-24(29)15-20-30(31)35-23(2)34)36(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-21H,1-2H3/b33-32+
InChIKeyYTJSSKOKAFHVLR-ULIFNZDWSA-N
XLogP7.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-diphenylphosphanyl-1-[(4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 177488821
(3-acetyloxy-2-phenyldiazenylphenyl) acetate
CID 134935103
6-methyl-1-phenyldiazenylnaphthalen-2-ol
CID 135829765
gold(3+);triphenylphosphane;triacetate
CID 160881940
(4-methylphenyl)-[4-[(4-methylphenyl)-phenylphosphanyl]phenyl]-phenylphosphane
CID 141372825
N-(6-diphenylphosphanylnaphthalen-1-yl)acetamide
CID 57324512
(6-methylnaphthalen-1-yl) acetate
CID 14143439
palladium(2+);tris(4-methylphenyl)phosphane;diacetate
CID 173264842
[4-bis(4-phenyldiazenylphenyl)phosphanylphenyl]-phenyldiazene
CID 132507261
hexahelicen-3-yl(diphenyl)phosphane
CID 11730940
(4-methylphenyl)-phenyl-pyren-1-ylphosphane
CID 101061260
palladium(2+);triphenylphosphane;diacetate
CID 11554889

Frequently Asked Questions

What is the IUPAC name of [6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate?
The IUPAC name of [6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate (CID 5256996) is [6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate.
What is the SMILES notation for [6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate?
The canonical SMILES for [6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate is CC(=O)Oc1ccc2cc(P(c3ccccc3)c3ccccc3)ccc2c1/N=N/c1ccc(C)cc1.
What is the InChIKey of [6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate?
The InChIKey is YTJSSKOKAFHVLR-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H25N2O2P/c1-22-13-16-25(17-14-22)32-33-31-29-19-18-28(21-24(29)15-20-30(31)35-23(2)34)36(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-21H,1-2H3/b33-32+.
What are the key properties of [6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate?
[6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate has a molecular weight of 488.53 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-diphenylphosphanyl-1-[(4-methylphenyl)diazenyl]naphthalen-2-yl] acetate is sourced from PubChem (CID 5256996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).