2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C54H37N3 — CID 138600050

About 2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 138600050) has the molecular formula C54H37N3 and a molecular weight of 727.91 g/mol. Its IUPAC name is 2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 138600050
• Molecular Formula: C54H37N3
• Molecular Weight: 727.91 g/mol
• Exact Mass: 727.30
• IUPAC Name: 2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3cccc4c5ccccc5c5cc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)ccc5c34)ccc21
• InChI: InChI=1S/C54H37N3/c1-54(2)48-23-12-11-20-43(48)47-33-39(29-31-49(47)54)40-21-13-22-44-41-18-9-10-19-42(41)46-32-38(28-30-45(46)50(40)44)34-24-26-37(27-25-34)53-56-51(35-14-5-3-6-15-35)55-52(57-53)36-16-7-4-8-17-36/h3-33H,1-2H3
• InChIKey: WIGWTLIYSBIOAT-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.91
LogP ≤ 5	13.97
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-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 138600050) is 2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc(-c3cccc4c5ccccc5c5cc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)ccc5c34)ccc21.

What is the InChIKey of 2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is WIGWTLIYSBIOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3/c1-54(2)48-23-12-11-20-43(48)47-33-39(29-31-49(47)54)40-21-13-22-44-41-18-9-10-19-42(41)46-32-38(28-30-45(46)50(40)44)34-24-26-37(27-25-34)53-56-51(35-14-5-3-6-15-35)55-52(57-53)36-16-7-4-8-17-36/h3-33H,1-2H3.

What are the key properties of 2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 727.91 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 138600050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).