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

C54H37N5 — CID 129201332

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

5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine (PubChem CID 129201332) has the molecular formula C54H37N5 and a molecular weight of 755.93 g/mol. Its IUPAC name is 5-[4-[3-(9,9-dimethylfluoren-4-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-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine
• PubChem CID: 129201332
• Molecular Formula: C54H37N5
• Molecular Weight: 755.93 g/mol
• Exact Mass: 755.30
• IUPAC Name: 5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine
• SMILES: CC1(C)c2ccccc2-c2c(-c3cc(-c4ccc(-c5nc6ccccc6c6ccncc56)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc21
• InChI: InChI=1S/C54H37N5/c1-54(2)46-21-11-9-19-44(46)49-41(20-13-22-47(49)54)39-30-38(34-24-26-35(27-25-34)50-45-33-55-29-28-42(45)43-18-10-12-23-48(43)56-50)31-40(32-39)53-58-51(36-14-5-3-6-15-36)57-52(59-53)37-16-7-4-8-17-37/h3-33H,1-2H3
• InChIKey: QNSMVODXBLBXHF-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.93
LogP ≤ 5	13.28
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-(9,9-dimethylfluoren-4-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-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine (CID 129201332) is 5-[4-[3-(9,9-dimethylfluoren-4-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-(9,9-dimethylfluoren-4-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-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine is CC1(C)c2ccccc2-c2c(-c3cc(-c4ccc(-c5nc6ccccc6c6ccncc56)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc21.

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

The InChIKey is QNSMVODXBLBXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N5/c1-54(2)46-21-11-9-19-44(46)49-41(20-13-22-47(49)54)39-30-38(34-24-26-35(27-25-34)50-45-33-55-29-28-42(45)43-18-10-12-23-48(43)56-50)31-40(32-39)53-58-51(36-14-5-3-6-15-36)57-52(59-53)37-16-7-4-8-17-37/h3-33H,1-2H3.

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

5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine has a molecular weight of 755.93 g/mol, XLogP of 13.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[c][2,7]naphthyridine is sourced from PubChem (CID 129201332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).