5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine

C53H34N4 — CID 142701544

IUPAC5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine
SMILESc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cn2)cc1
InChIInChI=1S/C53H34N4/c1-3-15-37(16-4-1)52-55-56-53(38-17-5-2-6-18-38)57(52)49-30-28-44(34-54-49)41-27-29-47-48(33-41)51(43-26-24-36-14-8-10-20-40(36)32-43)46-22-12-11-21-45(46)50(47)42-25-23-35-13-7-9-19-39(35)31-42/h1-34H
InChIKeyWBMIFKGSEVZUIC-UHFFFAOYSA-N
MW726.88 g/mol
LogP13.61
Rot. Bonds6

About 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine

5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine (PubChem CID 142701544) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine.

Molecular Properties

Compound Name5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine
PubChem CID142701544
Molecular FormulaC53H34N4
Molecular Weight726.88 g/mol
Exact Mass726.28
IUPAC Name5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine
SMILESc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cn2)cc1
InChIInChI=1S/C53H34N4/c1-3-15-37(16-4-1)52-55-56-53(38-17-5-2-6-18-38)57(52)49-30-28-44(34-54-49)41-27-29-47-48(33-41)51(43-26-24-36-14-8-10-20-40(36)32-43)46-22-12-11-21-45(46)50(47)42-25-23-35-13-7-9-19-39(35)31-42/h1-34H
InChIKeyWBMIFKGSEVZUIC-UHFFFAOYSA-N
XLogP13.61
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 513.61
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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Frequently Asked Questions

What is the IUPAC name of 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine?
The IUPAC name of 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine (CID 142701544) is 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine.
What is the SMILES notation for 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine?
The canonical SMILES for 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine is c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cn2)cc1.
What is the InChIKey of 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine?
The InChIKey is WBMIFKGSEVZUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-3-15-37(16-4-1)52-55-56-53(38-17-5-2-6-18-38)57(52)49-30-28-44(34-54-49)41-27-29-47-48(33-41)51(43-26-24-36-14-8-10-20-40(36)32-43)46-22-12-11-21-45(46)50(47)42-25-23-35-13-7-9-19-39(35)31-42/h1-34H.
What are the key properties of 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine?
5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine has a molecular weight of 726.88 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine is sourced from PubChem (CID 142701544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).