3,3-bis(4-phenyldiazenylphenyl)propanal

C27H22N4O — CID 174807739

IUPAC3,3-bis(4-phenyldiazenylphenyl)propanal
SMILESO=CCC(c1ccc(/N=N/c2ccccc2)cc1)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C27H22N4O/c32-20-19-27(21-11-15-25(16-12-21)30-28-23-7-3-1-4-8-23)22-13-17-26(18-14-22)31-29-24-9-5-2-6-10-24/h1-18,20,27H,19H2/b30-28+,31-29+
InChIKeyLCZCWCHQJWMMFA-FUEWEDNTSA-N
MW418.50 g/mol
LogP8.24
Rot. Bonds8

About 3,3-bis(4-phenyldiazenylphenyl)propanal

3,3-bis(4-phenyldiazenylphenyl)propanal (PubChem CID 174807739) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is 3,3-bis(4-phenyldiazenylphenyl)propanal.

Molecular Properties

Compound Name3,3-bis(4-phenyldiazenylphenyl)propanal
PubChem CID174807739
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name3,3-bis(4-phenyldiazenylphenyl)propanal
SMILESO=CCC(c1ccc(/N=N/c2ccccc2)cc1)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C27H22N4O/c32-20-19-27(21-11-15-25(16-12-21)30-28-23-7-3-1-4-8-23)22-13-17-26(18-14-22)31-29-24-9-5-2-6-10-24/h1-18,20,27H,19H2/b30-28+,31-29+
InChIKeyLCZCWCHQJWMMFA-FUEWEDNTSA-N
XLogP8.24
TPSA66.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-phenyldiazenylphenyl)propanal?
The IUPAC name of 3,3-bis(4-phenyldiazenylphenyl)propanal (CID 174807739) is 3,3-bis(4-phenyldiazenylphenyl)propanal.
What is the SMILES notation for 3,3-bis(4-phenyldiazenylphenyl)propanal?
The canonical SMILES for 3,3-bis(4-phenyldiazenylphenyl)propanal is O=CCC(c1ccc(/N=N/c2ccccc2)cc1)c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of 3,3-bis(4-phenyldiazenylphenyl)propanal?
The InChIKey is LCZCWCHQJWMMFA-FUEWEDNTSA-N. The full InChI is InChI=1S/C27H22N4O/c32-20-19-27(21-11-15-25(16-12-21)30-28-23-7-3-1-4-8-23)22-13-17-26(18-14-22)31-29-24-9-5-2-6-10-24/h1-18,20,27H,19H2/b30-28+,31-29+.
What are the key properties of 3,3-bis(4-phenyldiazenylphenyl)propanal?
3,3-bis(4-phenyldiazenylphenyl)propanal has a molecular weight of 418.50 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-phenyldiazenylphenyl)propanal is sourced from PubChem (CID 174807739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).