3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole

C76H49N3 — CID 58963321

About 3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole

3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole (PubChem CID 58963321) has the molecular formula C76H49N3 and a molecular weight of 1004.25 g/mol. Its IUPAC name is 3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole
• PubChem CID: 58963321
• Molecular Formula: C76H49N3
• Molecular Weight: 1004.25 g/mol
• Exact Mass: 1003.39
• IUPAC Name: 3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole
• SMILES: c1ccc(-c2ccccc2-c2c3ccccc3c(-c3ccccc3-c3ccccc3)c3cc(-c4c5ccccc5c(-c5ccc6cc(-c7nnc(-c8ccccc8)n7-c7ccccc7)ccc6c5)c5ccccc45)ccc23)cc1
• InChI: InChI=1S/C76H49N3/c1-5-23-50(24-6-1)59-31-13-15-33-61(59)73-67-39-21-22-40-68(67)74(62-34-16-14-32-60(62)51-25-7-2-8-26-51)70-49-56(45-46-69(70)73)72-65-37-19-17-35-63(65)71(64-36-18-20-38-66(64)72)55-43-41-54-48-57(44-42-53(54)47-55)76-78-77-75(52-27-9-3-10-28-52)79(76)58-29-11-4-12-30-58/h1-49H
• InChIKey: ITHJFIYOYFQOSI-UHFFFAOYSA-N
• XLogP: 20.37
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.25
LogP ≤ 5	20.37
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-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole?

The IUPAC name of 3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole (CID 58963321) is 3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole.

What is the SMILES notation for 3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole?

The canonical SMILES for 3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole is c1ccc(-c2ccccc2-c2c3ccccc3c(-c3ccccc3-c3ccccc3)c3cc(-c4c5ccccc5c(-c5ccc6cc(-c7nnc(-c8ccccc8)n7-c7ccccc7)ccc6c5)c5ccccc45)ccc23)cc1.

What is the InChIKey of 3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole?

The InChIKey is ITHJFIYOYFQOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H49N3/c1-5-23-50(24-6-1)59-31-13-15-33-61(59)73-67-39-21-22-40-68(67)74(62-34-16-14-32-60(62)51-25-7-2-8-26-51)70-49-56(45-46-69(70)73)72-65-37-19-17-35-63(65)71(64-36-18-20-38-66(64)72)55-43-41-54-48-57(44-42-53(54)47-55)76-78-77-75(52-27-9-3-10-28-52)79(76)58-29-11-4-12-30-58/h1-49H.

What are the key properties of 3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole?

3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole has a molecular weight of 1004.25 g/mol, XLogP of 20.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 58963321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).