2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole

C38H20N6O — CID 59246710

IUPAC2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole
SMILESC#CC#CC#Cc1cc(-n2nc3ccccc3n2)c(C)cc1Oc1cc(C#CC#CC#C)c(-n2nc3ccccc3n2)cc1C
InChIInChI=1S/C38H20N6O/c1-5-7-9-11-17-29-26-37(28(4)23-36(29)44-41-33-21-15-16-22-34(33)42-44)45-38-24-27(3)35(25-30(38)18-12-10-8-6-2)43-39-31-19-13-14-20-32(31)40-43/h1-2,13-16,19-26H,3-4H3
InChIKeyLTNMQYWMKBXAMT-UHFFFAOYSA-N
MW576.62 g/mol
LogP5.54
Rot. Bonds4

About 2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole

2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole (PubChem CID 59246710) has the molecular formula C38H20N6O and a molecular weight of 576.62 g/mol. Its IUPAC name is 2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole.

Molecular Properties

Compound Name2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole
PubChem CID59246710
Molecular FormulaC38H20N6O
Molecular Weight576.62 g/mol
Exact Mass576.17
IUPAC Name2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole
SMILESC#CC#CC#Cc1cc(-n2nc3ccccc3n2)c(C)cc1Oc1cc(C#CC#CC#C)c(-n2nc3ccccc3n2)cc1C
InChIInChI=1S/C38H20N6O/c1-5-7-9-11-17-29-26-37(28(4)23-36(29)44-41-33-21-15-16-22-34(33)42-44)45-38-24-27(3)35(25-30(38)18-12-10-8-6-2)43-39-31-19-13-14-20-32(31)40-43/h1-2,13-16,19-26H,3-4H3
InChIKeyLTNMQYWMKBXAMT-UHFFFAOYSA-N
XLogP5.54
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole?
The IUPAC name of 2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole (CID 59246710) is 2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole.
What is the SMILES notation for 2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole?
The canonical SMILES for 2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole is C#CC#CC#Cc1cc(-n2nc3ccccc3n2)c(C)cc1Oc1cc(C#CC#CC#C)c(-n2nc3ccccc3n2)cc1C.
What is the InChIKey of 2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole?
The InChIKey is LTNMQYWMKBXAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N6O/c1-5-7-9-11-17-29-26-37(28(4)23-36(29)44-41-33-21-15-16-22-34(33)42-44)45-38-24-27(3)35(25-30(38)18-12-10-8-6-2)43-39-31-19-13-14-20-32(31)40-43/h1-2,13-16,19-26H,3-4H3.
What are the key properties of 2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole?
2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole has a molecular weight of 576.62 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzotriazol-2-yl)-2-hexa-1,3,5-triynyl-5-methylphenoxy]-2-hexa-1,3,5-triynyl-5-methylphenyl]benzotriazole is sourced from PubChem (CID 59246710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).