2-[3-anthracen-9-yl-5-[4-(2-naphthalen-1-yl-3-pyridinyl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine

C64H40N4 — CID 163676580

About 2-[3-anthracen-9-yl-5-[4-(2-naphthalen-1-yl-3-pyridinyl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine

2-[3-anthracen-9-yl-5-[4-(2-naphthalen-1-yl-3-pyridinyl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine (PubChem CID 163676580) has the molecular formula C64H40N4 and a molecular weight of 865.05 g/mol. Its IUPAC name is 2-[3-anthracen-9-yl-5-[4-(2-naphthalen-1-yl-3-pyridinyl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-anthracen-9-yl-5-[4-(2-naphthalen-1-yl-3-pyridinyl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
• PubChem CID: 163676580
• Molecular Formula: C64H40N4
• Molecular Weight: 865.05 g/mol
• Exact Mass: 864.33
• IUPAC Name: 2-[3-anthracen-9-yl-5-[4-(2-naphthalen-1-yl-3-pyridinyl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
• SMILES: c1cnc(-c2cccc3ccccc23)c(-c2ccc(-c3cc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cc(-c4c5ccccc5cc5ccccc45)c3)cc2)c1
• InChI: InChI=1S/C64H40N4/c1-6-23-51-42(15-1)20-11-28-57(51)61-56(31-14-36-65-61)45-34-32-41(33-35-45)48-38-49(60-54-26-9-4-18-46(54)37-47-19-5-10-27-55(47)60)40-50(39-48)62-66-63(58-29-12-21-43-16-2-7-24-52(43)58)68-64(67-62)59-30-13-22-44-17-3-8-25-53(44)59/h1-40H
• InChIKey: JHFBVXLIZFWRAE-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.05
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-anthracen-9-yl-5-[4-(2-naphthalen-1-yl-3-pyridinyl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The IUPAC name of 2-[3-anthracen-9-yl-5-[4-(2-naphthalen-1-yl-3-pyridinyl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine (CID 163676580) is 2-[3-anthracen-9-yl-5-[4-(2-naphthalen-1-yl-3-pyridinyl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine.

What is the SMILES notation for 2-[3-anthracen-9-yl-5-[4-(2-naphthalen-1-yl-3-pyridinyl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The canonical SMILES for 2-[3-anthracen-9-yl-5-[4-(2-naphthalen-1-yl-3-pyridinyl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine is c1cnc(-c2cccc3ccccc23)c(-c2ccc(-c3cc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cc(-c4c5ccccc5cc5ccccc45)c3)cc2)c1.

What is the InChIKey of 2-[3-anthracen-9-yl-5-[4-(2-naphthalen-1-yl-3-pyridinyl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The InChIKey is JHFBVXLIZFWRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4/c1-6-23-51-42(15-1)20-11-28-57(51)61-56(31-14-36-65-61)45-34-32-41(33-35-45)48-38-49(60-54-26-9-4-18-46(54)37-47-19-5-10-27-55(47)60)40-50(39-48)62-66-63(58-29-12-21-43-16-2-7-24-52(43)58)68-64(67-62)59-30-13-22-44-17-3-8-25-53(44)59/h1-40H.

What are the key properties of 2-[3-anthracen-9-yl-5-[4-(2-naphthalen-1-yl-3-pyridinyl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

2-[3-anthracen-9-yl-5-[4-(2-naphthalen-1-yl-3-pyridinyl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine has a molecular weight of 865.05 g/mol, XLogP of 16.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-anthracen-9-yl-5-[4-(2-naphthalen-1-yl-3-pyridinyl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine is sourced from PubChem (CID 163676580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).