5-(9,10-Diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole

C47H30N4 — CID 141416223

IUPAC5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
SMILESC1=CC=C(C=C1)C2=C3C=CC(=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5)C6=CC7=NN(N=C7C8=CC=CC=C86)C9=CC=C(C=C9)C1=CN=CC=C1
InChIInChI=1S/C47H30N4/c1-3-12-32(13-4-1)45-38-18-8-9-19-39(38)46(33-14-5-2-6-15-33)43-28-34(23-26-40(43)45)42-29-44-47(41-20-10-7-17-37(41)42)50-51(49-44)36-24-21-31(22-25-36)35-16-11-27-48-30-35/h1-30H
InChIKeyWAASNSBUZJGXON-UHFFFAOYSA-N
MW650.80 g/mol
LogP12.50
Rot. Bonds5

About 5-(9,10-Diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole

5-(9,10-Diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole (PubChem CID 141416223) has the molecular formula C47H30N4 and a molecular weight of 650.80 g/mol. Its IUPAC name is 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole.

Molecular Properties

Compound Name5-(9,10-Diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
PubChem CID141416223
Molecular FormulaC47H30N4
Molecular Weight650.80 g/mol
Exact Mass650.25
IUPAC Name5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
SMILESC1=CC=C(C=C1)C2=C3C=CC(=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5)C6=CC7=NN(N=C7C8=CC=CC=C86)C9=CC=C(C=C9)C1=CN=CC=C1
InChIInChI=1S/C47H30N4/c1-3-12-32(13-4-1)45-38-18-8-9-19-39(38)46(33-14-5-2-6-15-33)43-28-34(23-26-40(43)45)42-29-44-47(41-20-10-7-17-37(41)42)50-51(49-44)36-24-21-31(22-25-36)35-16-11-27-48-30-35/h1-30H
InChIKeyWAASNSBUZJGXON-UHFFFAOYSA-N
XLogP12.50
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity1120

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.80
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Dibenzo(f,h)quinoxaline
CID 252644
3-(5-methyl-4-(naphthalen-2-yl)-1H-1,2,3-triazol-1-yl)pyridine
CID 45484973
1-[(1S)-1-(4-Methylphenyl)ethyl]-8-(2-methylpyridin-4-yl)-1H-[1,2,3]triazolo[4,5-c]quinoline
CID 137642917
1-[(1R)-1-(4-methylphenyl)ethyl]-8-(2-methyl-4-pyridinyl)triazolo[4,5-c]quinoline
CID 137657239
(E)-2-(benzotriazol-1-yl)-3-isoquinolin-5-ylprop-2-enenitrile
CID 164627683
3-(3,4-dimethylphenyl)-1-phenyl-1H-pyrazolo[4,3-c]quinoline
CID 15990629
9-(Naphthalen-2-ylmethyl)-1-pyridin-2-ylpyrido[3,4-b]indole
CID 147630103
4-(1-(naphthalen-2-yl)-1H-1,2,3-triazol-5-yl)pyridine
CID 54587261
6-[1-(2-Adamantyl)triazol-4-yl]quinoxaline
CID 57391923
6-[3-(2-Adamantyl)triazol-4-yl]quinoxaline
CID 57402394
2-(1-Butylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride
CID 164609682
2-(1-Benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride
CID 164624791

Frequently Asked Questions

What is the IUPAC name of 5-(9,10-Diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole?
The IUPAC name of 5-(9,10-Diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole (CID 141416223) is 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole.
What is the SMILES notation for 5-(9,10-Diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole?
The canonical SMILES for 5-(9,10-Diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole is C1=CC=C(C=C1)C2=C3C=CC(=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5)C6=CC7=NN(N=C7C8=CC=CC=C86)C9=CC=C(C=C9)C1=CN=CC=C1.
What is the InChIKey of 5-(9,10-Diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole?
The InChIKey is WAASNSBUZJGXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c1-3-12-32(13-4-1)45-38-18-8-9-19-39(38)46(33-14-5-2-6-15-33)43-28-34(23-26-40(43)45)42-29-44-47(41-20-10-7-17-37(41)42)50-51(49-44)36-24-21-31(22-25-36)35-16-11-27-48-30-35/h1-30H.
What are the key properties of 5-(9,10-Diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole?
5-(9,10-Diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole has a molecular weight of 650.80 g/mol, XLogP of 12.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,10-Diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole is sourced from PubChem (CID 141416223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).