2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

C48H33N3 — CID 155474298

About 2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (PubChem CID 155474298) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 155474298
• Molecular Formula: C48H33N3
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.27
• IUPAC Name: 2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6c6ccccc56)n4)c3)c3ccccc3c21
• InChI: InChI=1S/C48H33N3/c1-48(2)43-26-13-12-24-38(43)41-29-40(37-23-10-11-25-39(37)44(41)48)31-18-14-19-33(27-31)46-49-45(30-15-4-3-5-16-30)50-47(51-46)42-28-32-17-6-7-20-34(32)35-21-8-9-22-36(35)42/h3-29H,1-2H3
• InChIKey: WVMSINTZZLRBRY-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (CID 155474298) is 2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6c6ccccc56)n4)c3)c3ccccc3c21.

What is the InChIKey of 2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?

The InChIKey is WVMSINTZZLRBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-48(2)43-26-13-12-24-38(43)41-29-40(37-23-10-11-25-39(37)44(41)48)31-18-14-19-33(27-31)46-49-45(30-15-4-3-5-16-30)50-47(51-46)42-28-32-17-6-7-20-34(32)35-21-8-9-22-36(35)42/h3-29H,1-2H3.

What are the key properties of 2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?

2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine has a molecular weight of 651.81 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(11,11-dimethylbenzo[a]fluoren-5-yl)phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 155474298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).