5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine

C52H35N5 — CID 129201316

About 5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine

5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine (PubChem CID 129201316) has the molecular formula C52H35N5 and a molecular weight of 729.89 g/mol. Its IUPAC name is 5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine.

Molecular Properties

• Compound Name: 5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine
• PubChem CID: 129201316
• Molecular Formula: C52H35N5
• Molecular Weight: 729.89 g/mol
• Exact Mass: 729.29
• IUPAC Name: 5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine
• SMILES: CC1(C)c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4nc5ccccc5c5ccncc45)c3)c2-c2ccc3ccccc3c21
• InChI: InChI=1S/C52H35N5/c1-52(2)44-22-13-21-38(46(44)42-25-24-32-14-9-10-19-39(32)47(42)52)35-28-36(48-43-31-53-27-26-40(43)41-20-11-12-23-45(41)54-48)30-37(29-35)51-56-49(33-15-5-3-6-16-33)55-50(57-51)34-17-7-4-8-18-34/h3-31H,1-2H3
• InChIKey: ADBROFQEYROHOK-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.89
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine?

The IUPAC name of 5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine (CID 129201316) is 5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine.

What is the SMILES notation for 5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine?

The canonical SMILES for 5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine is CC1(C)c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4nc5ccccc5c5ccncc45)c3)c2-c2ccc3ccccc3c21.

What is the InChIKey of 5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine?

The InChIKey is ADBROFQEYROHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N5/c1-52(2)44-22-13-21-38(46(44)42-25-24-32-14-9-10-19-39(32)47(42)52)35-28-36(48-43-31-53-27-26-40(43)41-20-11-12-23-45(41)54-48)30-37(29-35)51-56-49(33-15-5-3-6-16-33)55-50(57-51)34-17-7-4-8-18-34/h3-31H,1-2H3.

What are the key properties of 5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine?

5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine has a molecular weight of 729.89 g/mol, XLogP of 12.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine is sourced from PubChem (CID 129201316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).