6-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenanthridine

C53H40N4 — CID 129201100

About 6-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenanthridine

6-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenanthridine (PubChem CID 129201100) has the molecular formula C53H40N4 and a molecular weight of 732.93 g/mol. Its IUPAC name is 6-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenanthridine.

Molecular Properties

• Compound Name: 6-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenanthridine
• PubChem CID: 129201100
• Molecular Formula: C53H40N4
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.33
• IUPAC Name: 6-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenanthridine
• SMILES: CC1(C)c2ccc(-c3cc(-c4nc5ccccc5c5ccccc45)cc(C4N=C(c5ccccc5)NC(c5ccccc5)N4)c3)cc2-c2c1ccc1ccccc21
• InChI: InChI=1S/C53H40N4/c1-53(2)45-27-26-36(32-44(45)48-40-20-10-9-15-33(40)25-28-46(48)53)37-29-38(49-43-23-12-11-21-41(43)42-22-13-14-24-47(42)54-49)31-39(30-37)52-56-50(34-16-5-3-6-17-34)55-51(57-52)35-18-7-4-8-19-35/h3-32,50,52,56H,1-2H3,(H,55,57)
• InChIKey: QVWPCIIPKYUSJC-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenanthridine?

The IUPAC name of 6-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenanthridine (CID 129201100) is 6-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenanthridine.

What is the SMILES notation for 6-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenanthridine?

The canonical SMILES for 6-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenanthridine is CC1(C)c2ccc(-c3cc(-c4nc5ccccc5c5ccccc45)cc(C4N=C(c5ccccc5)NC(c5ccccc5)N4)c3)cc2-c2c1ccc1ccccc21.

What is the InChIKey of 6-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenanthridine?

The InChIKey is QVWPCIIPKYUSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N4/c1-53(2)45-27-26-36(32-44(45)48-40-20-10-9-15-33(40)25-28-46(48)53)37-29-38(49-43-23-12-11-21-41(43)42-22-13-14-24-47(42)54-49)31-39(30-37)52-56-50(34-16-5-3-6-17-34)55-51(57-52)35-18-7-4-8-19-35/h3-32,50,52,56H,1-2H3,(H,55,57).

What are the key properties of 6-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenanthridine?

6-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenanthridine has a molecular weight of 732.93 g/mol, XLogP of 12.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenanthridine is sourced from PubChem (CID 129201100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).