1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole

C23H17N3 — CID 4594407

IUPAC1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole
SMILESC(=Cc1cc2ccccc2c2ccccc12)Cn1nnc2ccccc21
InChIInChI=1S/C23H17N3/c1-2-10-19-17(8-1)16-18(20-11-3-4-12-21(19)20)9-7-15-26-23-14-6-5-13-22(23)24-25-26/h1-14,16H,15H2
InChIKeyMHSDEWMJMODUPQ-UHFFFAOYSA-N
MW335.41 g/mol
LogP5.45
Rot. Bonds3

About 1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole

1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole (PubChem CID 4594407) has the molecular formula C23H17N3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole.

Molecular Properties

Compound Name1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole
PubChem CID4594407
Molecular FormulaC23H17N3
Molecular Weight335.41 g/mol
Exact Mass335.14
IUPAC Name1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole
SMILESC(=Cc1cc2ccccc2c2ccccc12)Cn1nnc2ccccc21
InChIInChI=1S/C23H17N3/c1-2-10-19-17(8-1)16-18(20-11-3-4-12-21(19)20)9-7-15-26-23-14-6-5-13-22(23)24-25-26/h1-14,16H,15H2
InChIKeyMHSDEWMJMODUPQ-UHFFFAOYSA-N
XLogP5.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.41
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole?
The IUPAC name of 1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole (CID 4594407) is 1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole.
What is the SMILES notation for 1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole?
The canonical SMILES for 1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole is C(=Cc1cc2ccccc2c2ccccc12)Cn1nnc2ccccc21.
What is the InChIKey of 1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole?
The InChIKey is MHSDEWMJMODUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3/c1-2-10-19-17(8-1)16-18(20-11-3-4-12-21(19)20)9-7-15-26-23-14-6-5-13-22(23)24-25-26/h1-14,16H,15H2.
What are the key properties of 1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole?
1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole has a molecular weight of 335.41 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole is sourced from PubChem (CID 4594407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).