3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole

C65H43N3 — CID 143535694

About 3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole

3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole (PubChem CID 143535694) has the molecular formula C65H43N3 and a molecular weight of 866.08 g/mol. Its IUPAC name is 3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole
• PubChem CID: 143535694
• Molecular Formula: C65H43N3
• Molecular Weight: 866.08 g/mol
• Exact Mass: 865.35
• IUPAC Name: 3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole
• SMILES: Cc1c2ccccc2c(-c2ccc3ccccc3c2)c2cc(-c3cccc(-c4c5ccccc5c(-c5ccc(-c6nnc(-c7ccccc7)n6-c6ccccc6)cc5)c5ccccc45)c3)ccc12
• InChI: InChI=1S/C65H43N3/c1-42-53-25-10-11-26-55(53)63(51-36-31-43-17-8-9-20-47(43)39-51)60-41-49(37-38-54(42)60)48-21-16-22-50(40-48)62-58-29-14-12-27-56(58)61(57-28-13-15-30-59(57)62)44-32-34-46(35-33-44)65-67-66-64(45-18-4-2-5-19-45)68(65)52-23-6-3-7-24-52/h2-41H,1H3
• InChIKey: UJLHDICYHWYYPT-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.08
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole?

The IUPAC name of 3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole (CID 143535694) is 3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole.

What is the SMILES notation for 3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole?

The canonical SMILES for 3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole is Cc1c2ccccc2c(-c2ccc3ccccc3c2)c2cc(-c3cccc(-c4c5ccccc5c(-c5ccc(-c6nnc(-c7ccccc7)n6-c6ccccc6)cc5)c5ccccc45)c3)ccc12.

What is the InChIKey of 3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole?

The InChIKey is UJLHDICYHWYYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H43N3/c1-42-53-25-10-11-26-55(53)63(51-36-31-43-17-8-9-20-47(43)39-51)60-41-49(37-38-54(42)60)48-21-16-22-50(40-48)62-58-29-14-12-27-56(58)61(57-28-13-15-30-59(57)62)44-32-34-46(35-33-44)65-67-66-64(45-18-4-2-5-19-45)68(65)52-23-6-3-7-24-52/h2-41H,1H3.

What are the key properties of 3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole?

3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole has a molecular weight of 866.08 g/mol, XLogP of 17.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 143535694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).