9-(4-azidobut-1-enyl)phenanthrene

C18H15N3 — CID 170486257

IUPAC9-(4-azidobut-1-enyl)phenanthrene
SMILES[N-]=[N+]=NCCC=Cc1cc2ccccc2c2ccccc12
InChIInChI=1S/C18H15N3/c19-21-20-12-6-5-8-15-13-14-7-1-2-9-16(14)18-11-4-3-10-17(15)18/h1-5,7-11,13H,6,12H2
InChIKeySBHZABGXZLGZAQ-UHFFFAOYSA-N
MW273.34 g/mol
LogP5.71
Rot. Bonds4

About 9-(4-azidobut-1-enyl)phenanthrene

9-(4-azidobut-1-enyl)phenanthrene (PubChem CID 170486257) has the molecular formula C18H15N3 and a molecular weight of 273.34 g/mol. Its IUPAC name is 9-(4-azidobut-1-enyl)phenanthrene.

Molecular Properties

Compound Name9-(4-azidobut-1-enyl)phenanthrene
PubChem CID170486257
Molecular FormulaC18H15N3
Molecular Weight273.34 g/mol
Exact Mass273.13
IUPAC Name9-(4-azidobut-1-enyl)phenanthrene
SMILES[N-]=[N+]=NCCC=Cc1cc2ccccc2c2ccccc12
InChIInChI=1S/C18H15N3/c19-21-20-12-6-5-8-15-13-14-7-1-2-9-16(14)18-11-4-3-10-17(15)18/h1-5,7-11,13H,6,12H2
InChIKeySBHZABGXZLGZAQ-UHFFFAOYSA-N
XLogP5.71
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.34
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-azidobut-1-enyl)phenanthrene?
The IUPAC name of 9-(4-azidobut-1-enyl)phenanthrene (CID 170486257) is 9-(4-azidobut-1-enyl)phenanthrene.
What is the SMILES notation for 9-(4-azidobut-1-enyl)phenanthrene?
The canonical SMILES for 9-(4-azidobut-1-enyl)phenanthrene is [N-]=[N+]=NCCC=Cc1cc2ccccc2c2ccccc12.
What is the InChIKey of 9-(4-azidobut-1-enyl)phenanthrene?
The InChIKey is SBHZABGXZLGZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3/c19-21-20-12-6-5-8-15-13-14-7-1-2-9-16(14)18-11-4-3-10-17(15)18/h1-5,7-11,13H,6,12H2.
What are the key properties of 9-(4-azidobut-1-enyl)phenanthrene?
9-(4-azidobut-1-enyl)phenanthrene has a molecular weight of 273.34 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-azidobut-1-enyl)phenanthrene is sourced from PubChem (CID 170486257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).