6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde

C25H19NO3 — CID 24859559

IUPAC6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(c2ccc(-c3ccccc3)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19NO3/c27-17-23-11-10-22(16-25(23)21-12-14-24(15-13-21)26(28)29)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-15,17,25H,16H2
InChIKeyATYHHTLYIZLCHV-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.96
Rot. Bonds5

About 6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde

6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 24859559) has the molecular formula C25H19NO3 and a molecular weight of 381.43 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID24859559
Molecular FormulaC25H19NO3
Molecular Weight381.43 g/mol
Exact Mass381.14
IUPAC Name6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(c2ccc(-c3ccccc3)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19NO3/c27-17-23-11-10-22(16-25(23)21-12-14-24(15-13-21)26(28)29)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-15,17,25H,16H2
InChIKeyATYHHTLYIZLCHV-UHFFFAOYSA-N
XLogP5.96
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde (CID 24859559) is 6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=C(c2ccc(-c3ccccc3)cc2)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is ATYHHTLYIZLCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO3/c27-17-23-11-10-22(16-25(23)21-12-14-24(15-13-21)26(28)29)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-15,17,25H,16H2.
What are the key properties of 6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde?
6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 381.43 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-4-(4-phenylphenyl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 24859559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).