2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine

C54H41N3 — CID 167252922

About 2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine

2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 167252922) has the molecular formula C54H41N3 and a molecular weight of 731.94 g/mol. Its IUPAC name is 2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
• PubChem CID: 167252922
• Molecular Formula: C54H41N3
• Molecular Weight: 731.94 g/mol
• Exact Mass: 731.33
• IUPAC Name: 2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c(C3=NC(c4ccc(-c5ccccc5)cc4)NC(c4ccccc4-c4c5ccccc5cc5c4ccc4ccccc45)N3)cccc21
• InChI: InChI=1S/C54H41N3/c1-54(2)47-25-13-12-23-44(47)50-45(24-14-26-48(50)54)53-56-51(37-29-27-35(28-30-37)34-15-4-3-5-16-34)55-52(57-53)43-22-11-10-21-41(43)49-40-20-9-7-18-38(40)33-46-39-19-8-6-17-36(39)31-32-42(46)49/h3-33,51-52,55H,1-2H3,(H,56,57)
• InChIKey: YBTORMGPUGLKJE-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.94
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?

The IUPAC name of 2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine (CID 167252922) is 2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine.

What is the SMILES notation for 2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?

The canonical SMILES for 2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine is CC1(C)c2ccccc2-c2c(C3=NC(c4ccc(-c5ccccc5)cc4)NC(c4ccccc4-c4c5ccccc5cc5c4ccc4ccccc45)N3)cccc21.

What is the InChIKey of 2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?

The InChIKey is YBTORMGPUGLKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N3/c1-54(2)47-25-13-12-23-44(47)50-45(24-14-26-48(50)54)53-56-51(37-29-27-35(28-30-37)34-15-4-3-5-16-34)55-52(57-53)43-22-11-10-21-41(43)49-40-20-9-7-18-38(40)33-46-39-19-8-6-17-36(39)31-32-42(46)49/h3-33,51-52,55H,1-2H3,(H,56,57).

What are the key properties of 2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?

2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 731.94 g/mol, XLogP of 13.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 167252922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).