5-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine

C58H39N5 — CID 129201295

About 5-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine

5-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine (PubChem CID 129201295) has the molecular formula C58H39N5 and a molecular weight of 805.99 g/mol. Its IUPAC name is 5-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine.

Molecular Properties

• Compound Name: 5-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine
• PubChem CID: 129201295
• Molecular Formula: C58H39N5
• Molecular Weight: 805.99 g/mol
• Exact Mass: 805.32
• IUPAC Name: 5-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine
• SMILES: CC1(C)c2cc(-c3cc(-c4ccc(-c5nc6ccccc6c6ccncc56)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2c1ccc1ccccc21
• InChI: InChI=1S/C58H39N5/c1-58(2)50-28-26-37-13-9-10-18-45(37)53(50)48-27-25-41(34-51(48)58)43-31-42(36-21-23-38(24-22-36)54-49-35-59-30-29-46(49)47-19-11-12-20-52(47)60-54)32-44(33-43)57-62-55(39-14-5-3-6-15-39)61-56(63-57)40-16-7-4-8-17-40/h3-35H,1-2H3
• InChIKey: MXSVHTHCKNXUND-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.99
LogP ≤ 5	14.43
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-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine?

The IUPAC name of 5-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine (CID 129201295) is 5-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine.

What is the SMILES notation for 5-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine?

The canonical SMILES for 5-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine is CC1(C)c2cc(-c3cc(-c4ccc(-c5nc6ccccc6c6ccncc56)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2c1ccc1ccccc21.

What is the InChIKey of 5-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine?

The InChIKey is MXSVHTHCKNXUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N5/c1-58(2)50-28-26-37-13-9-10-18-45(37)53(50)48-27-25-41(34-51(48)58)43-31-42(36-21-23-38(24-22-36)54-49-35-59-30-29-46(49)47-19-11-12-20-52(47)60-54)32-44(33-43)57-62-55(39-14-5-3-6-15-39)61-56(63-57)40-16-7-4-8-17-40/h3-35H,1-2H3.

What are the key properties of 5-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine?

5-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine has a molecular weight of 805.99 g/mol, XLogP of 14.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine is sourced from PubChem (CID 129201295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).