2-[3-anthracen-9-yl-5-[4-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C53H37N5 — CID 118895278

About 2-[3-anthracen-9-yl-5-[4-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-anthracen-9-yl-5-[4-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 118895278) has the molecular formula C53H37N5 and a molecular weight of 743.91 g/mol. Its IUPAC name is 2-[3-anthracen-9-yl-5-[4-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-anthracen-9-yl-5-[4-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 118895278
• Molecular Formula: C53H37N5
• Molecular Weight: 743.91 g/mol
• Exact Mass: 743.30
• IUPAC Name: 2-[3-anthracen-9-yl-5-[4-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: Cc1cc(C)nc(-c2ccc(-c3ccc(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc(-c5c6ccccc6cc6ccccc56)c4)cc3)cc2)n1
• InChI: InChI=1S/C53H37N5/c1-34-29-35(2)55-50(54-34)41-27-25-37(26-28-41)36-21-23-38(24-22-36)44-31-45(49-47-19-11-9-17-42(47)30-43-18-10-12-20-48(43)49)33-46(32-44)53-57-51(39-13-5-3-6-14-39)56-52(58-53)40-15-7-4-8-16-40/h3-33H,1-2H3
• InChIKey: URGKOYPQIVGEOK-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.91
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-anthracen-9-yl-5-[4-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 118895278) is 2-[3-anthracen-9-yl-5-[4-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-anthracen-9-yl-5-[4-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is Cc1cc(C)nc(-c2ccc(-c3ccc(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc(-c5c6ccccc6cc6ccccc56)c4)cc3)cc2)n1.

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

The InChIKey is URGKOYPQIVGEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N5/c1-34-29-35(2)55-50(54-34)41-27-25-37(26-28-41)36-21-23-38(24-22-36)44-31-45(49-47-19-11-9-17-42(47)30-43-18-10-12-20-48(43)49)33-46(32-44)53-57-51(39-13-5-3-6-14-39)56-52(58-53)40-15-7-4-8-16-40/h3-33H,1-2H3.

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

2-[3-anthracen-9-yl-5-[4-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 743.91 g/mol, XLogP of 13.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-anthracen-9-yl-5-[4-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 118895278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).