1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene

C21H17N3 — CID 141328842

IUPAC1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene
SMILES[N-]=[N+]=NCc1ccc(C(=Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17N3/c22-24-23-16-18-11-13-20(14-12-18)21(19-9-5-2-6-10-19)15-17-7-3-1-4-8-17/h1-15H,16H2
InChIKeyKVTKICVXDHFXEL-UHFFFAOYSA-N
MW311.39 g/mol
LogP6.09
Rot. Bonds5

About 1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene

1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene (PubChem CID 141328842) has the molecular formula C21H17N3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene.

Molecular Properties

Compound Name1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene
PubChem CID141328842
Molecular FormulaC21H17N3
Molecular Weight311.39 g/mol
Exact Mass311.14
IUPAC Name1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene
SMILES[N-]=[N+]=NCc1ccc(C(=Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17N3/c22-24-23-16-18-11-13-20(14-12-18)21(19-9-5-2-6-10-19)15-17-7-3-1-4-8-17/h1-15H,16H2
InChIKeyKVTKICVXDHFXEL-UHFFFAOYSA-N
XLogP6.09
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.39
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene?
The IUPAC name of 1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene (CID 141328842) is 1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene.
What is the SMILES notation for 1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene?
The canonical SMILES for 1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene is [N-]=[N+]=NCc1ccc(C(=Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene?
The InChIKey is KVTKICVXDHFXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3/c22-24-23-16-18-11-13-20(14-12-18)21(19-9-5-2-6-10-19)15-17-7-3-1-4-8-17/h1-15H,16H2.
What are the key properties of 1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene?
1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene has a molecular weight of 311.39 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene is sourced from PubChem (CID 141328842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).