2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol

C25H11N3O — CID 20802004

IUPAC2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol
SMILESC#CC#CC#CC#CC#CC#Cc1cc(C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C25H11N3O/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-24(25(21)29)28-26-22-16-13-14-17-23(22)27-28/h1,13-14,16-19,29H,2H3
InChIKeyOXADXFINFMOKTP-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.43
Rot. Bonds1

About 2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol

2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol (PubChem CID 20802004) has the molecular formula C25H11N3O and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol
PubChem CID20802004
Molecular FormulaC25H11N3O
Molecular Weight369.38 g/mol
Exact Mass369.09
IUPAC Name2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol
SMILESC#CC#CC#CC#CC#CC#Cc1cc(C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C25H11N3O/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-24(25(21)29)28-26-22-16-13-14-17-23(22)27-28/h1,13-14,16-19,29H,2H3
InChIKeyOXADXFINFMOKTP-UHFFFAOYSA-N
XLogP2.43
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol?
The IUPAC name of 2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol (CID 20802004) is 2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol is C#CC#CC#CC#CC#CC#Cc1cc(C)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol?
The InChIKey is OXADXFINFMOKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11N3O/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-24(25(21)29)28-26-22-16-13-14-17-23(22)27-28/h1,13-14,16-19,29H,2H3.
What are the key properties of 2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol?
2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol has a molecular weight of 369.38 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol is sourced from PubChem (CID 20802004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).