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

C55H38N2 — CID 138599973

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

4-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 138599973) has the molecular formula C55H38N2 and a molecular weight of 726.92 g/mol. Its IUPAC name is 4-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine
• PubChem CID: 138599973
• Molecular Formula: C55H38N2
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.30
• IUPAC Name: 4-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3cccc4c5ccccc5c5cc(-c6cccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)c6)ccc5c34)ccc21
• InChI: InChI=1S/C55H38N2/c1-55(2)49-26-12-11-23-44(49)48-33-39(28-30-50(48)55)41-24-14-25-45-42-21-9-10-22-43(42)47-32-38(27-29-46(47)53(41)45)37-19-13-20-40(31-37)52-34-51(35-15-5-3-6-16-35)56-54(57-52)36-17-7-4-8-18-36/h3-34H,1-2H3
• InChIKey: PIDSDXYQLGJSQB-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine (CID 138599973) is 4-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine.

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

The canonical SMILES for 4-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine is CC1(C)c2ccccc2-c2cc(-c3cccc4c5ccccc5c5cc(-c6cccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)c6)ccc5c34)ccc21.

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

The InChIKey is PIDSDXYQLGJSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2/c1-55(2)49-26-12-11-23-44(49)48-33-39(28-30-50(48)55)41-24-14-25-45-42-21-9-10-22-43(42)47-32-38(27-29-46(47)53(41)45)37-19-13-20-40(31-37)52-34-51(35-15-5-3-6-16-35)56-54(57-52)36-17-7-4-8-18-36/h3-34H,1-2H3.

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

4-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine has a molecular weight of 726.92 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 138599973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).