5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole

C57H36N4 — CID 121381831

IUPAC5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4ccc5nn(-c6ccc(-c7c8ccccc8c(-c8cccnc8)c8ccccc78)cc6)nc5c4)ccc23)cc1
InChIInChI=1S/C57H36N4/c1-3-14-37(15-4-1)54-44-19-7-10-22-47(44)56(38-16-5-2-6-17-38)51-34-40(27-31-50(51)54)41-28-32-52-53(35-41)60-61(59-52)43-29-25-39(26-30-43)55-45-20-8-11-23-48(45)57(42-18-13-33-58-36-42)49-24-12-9-21-46(49)55/h1-36H
InChIKeyJKFQYEPDWKFUEX-UHFFFAOYSA-N
MW776.94 g/mol
LogP14.76
Rot. Bonds6

About 5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole

5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole (PubChem CID 121381831) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole.

Molecular Properties

Compound Name5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole
PubChem CID121381831
Molecular FormulaC57H36N4
Molecular Weight776.94 g/mol
Exact Mass776.29
IUPAC Name5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4ccc5nn(-c6ccc(-c7c8ccccc8c(-c8cccnc8)c8ccccc78)cc6)nc5c4)ccc23)cc1
InChIInChI=1S/C57H36N4/c1-3-14-37(15-4-1)54-44-19-7-10-22-47(44)56(38-16-5-2-6-17-38)51-34-40(27-31-50(51)54)41-28-32-52-53(35-41)60-61(59-52)43-29-25-39(26-30-43)55-45-20-8-11-23-48(45)57(42-18-13-33-58-36-42)49-24-12-9-21-46(49)55/h1-36H
InChIKeyJKFQYEPDWKFUEX-UHFFFAOYSA-N
XLogP14.76
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole
CID 90347120
5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
CID 141416223
4,6-bis(10-phenylanthracen-9-yl)-2-(3-pyridin-3-ylphenyl)benzotriazole;5-[3-(10-phenylanthracen-9-yl)phenyl]-2-(4-pyridin-3-ylphenyl)benzotriazole;5-[4-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-3-ylphenyl)benzotriazole;5-[4-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)benzotriazole;5-[4-(10-phenylanthracen-9-yl)phenyl]-2-(4-pyridin-3-ylphenyl)benzotriazole;5-[4-(10-phenylanthracen-9-yl)phenyl]-2-(4-pyridin-4-ylphenyl)benzotriazole
CID 157100757
4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole
CID 121381795
2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole
CID 58050360
4,6-bis(4-phenylphenyl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole;5-(10-naphthalen-1-ylanthracen-9-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole;5-(10-naphthalen-2-ylanthracen-9-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole;5-(10-phenylanthracen-9-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole
CID 158708444
4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline
CID 121381826
3-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]pyridine
CID 58963342
4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole
CID 90340182
3-[4-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)phenyl]pyridine
CID 90361582
2,4-bis(4-phenylphenyl)-6-(10-phenyl-9-pyridin-3-ylphenanthren-2-yl)-1,3,5-triazine
CID 162392900
4,6-di(phenanthren-2-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole;9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole;3-[10-[2-(4-pyridin-3-ylphenyl)benzotriazol-5-yl]anthracen-9-yl]quinoline
CID 159789191

Frequently Asked Questions

What is the IUPAC name of 5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole?
The IUPAC name of 5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole (CID 121381831) is 5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole.
What is the SMILES notation for 5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole?
The canonical SMILES for 5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole is c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4ccc5nn(-c6ccc(-c7c8ccccc8c(-c8cccnc8)c8ccccc78)cc6)nc5c4)ccc23)cc1.
What is the InChIKey of 5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole?
The InChIKey is JKFQYEPDWKFUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c1-3-14-37(15-4-1)54-44-19-7-10-22-47(44)56(38-16-5-2-6-17-38)51-34-40(27-31-50(51)54)41-28-32-52-53(35-41)60-61(59-52)43-29-25-39(26-30-43)55-45-20-8-11-23-48(45)57(42-18-13-33-58-36-42)49-24-12-9-21-46(49)55/h1-36H.
What are the key properties of 5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole?
5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole has a molecular weight of 776.94 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole is sourced from PubChem (CID 121381831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).