2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile

C31H27NO2 — CID 158602010

IUPAC2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile
SMILESN#CCCC(C=O)(c1ccccc1)c1ccccc1.O=CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H15NO.C14H12O/c18-13-7-12-17(14-19,15-8-3-1-4-9-15)16-10-5-2-6-11-16;15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-6,8-11,14H,7,12H2;1-11,14H
InChIKeyHVTCRRKOCLVLDA-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.49
Rot. Bonds8

About 2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile

2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile (PubChem CID 158602010) has the molecular formula C31H27NO2 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile.

Molecular Properties

Compound Name2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile
PubChem CID158602010
Molecular FormulaC31H27NO2
Molecular Weight445.56 g/mol
Exact Mass445.20
IUPAC Name2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile
SMILESN#CCCC(C=O)(c1ccccc1)c1ccccc1.O=CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H15NO.C14H12O/c18-13-7-12-17(14-19,15-8-3-1-4-9-15)16-10-5-2-6-11-16;15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-6,8-11,14H,7,12H2;1-11,14H
InChIKeyHVTCRRKOCLVLDA-UHFFFAOYSA-N
XLogP6.49
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile?
The IUPAC name of 2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile (CID 158602010) is 2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile.
What is the SMILES notation for 2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile?
The canonical SMILES for 2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile is N#CCCC(C=O)(c1ccccc1)c1ccccc1.O=CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile?
The InChIKey is HVTCRRKOCLVLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO.C14H12O/c18-13-7-12-17(14-19,15-8-3-1-4-9-15)16-10-5-2-6-11-16;15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-6,8-11,14H,7,12H2;1-11,14H.
What are the key properties of 2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile?
2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile has a molecular weight of 445.56 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile is sourced from PubChem (CID 158602010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).