2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol

C54H41F2NO4 — CID 21026631

About 2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol

2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol (PubChem CID 21026631) has the molecular formula C54H41F2NO4 and a molecular weight of 805.92 g/mol. Its IUPAC name is 2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol
• PubChem CID: 21026631
• Molecular Formula: C54H41F2NO4
• Molecular Weight: 805.92 g/mol
• Exact Mass: 805.30
• IUPAC Name: 2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol
• SMILES: Cc1cc(-c2cc(F)ccc2OCCCOc2ccc(F)cc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(C2c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C54H41F2NO4/c1-32-26-44(53(58)46(28-32)52-40-16-5-3-12-36(40)37-13-4-6-17-41(37)52)42-30-34(55)20-22-50(42)60-24-11-25-61-51-23-21-35(56)31-43(51)45-27-33(2)29-49(54(45)59)57-47-18-9-7-14-38(47)39-15-8-10-19-48(39)57/h3-10,12-23,26-31,52,58-59H,11,24-25H2,1-2H3
• InChIKey: DFVSGPYESFOZHG-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 63.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.92
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol?

The IUPAC name of 2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol (CID 21026631) is 2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol.

What is the SMILES notation for 2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol?

The canonical SMILES for 2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol is Cc1cc(-c2cc(F)ccc2OCCCOc2ccc(F)cc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(C2c3ccccc3-c3ccccc32)c1.

What is the InChIKey of 2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol?

The InChIKey is DFVSGPYESFOZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41F2NO4/c1-32-26-44(53(58)46(28-32)52-40-16-5-3-12-36(40)37-13-4-6-17-41(37)52)42-30-34(55)20-22-50(42)60-24-11-25-61-51-23-21-35(56)31-43(51)45-27-33(2)29-49(54(45)59)57-47-18-9-7-14-38(47)39-15-8-10-19-48(39)57/h3-10,12-23,26-31,52,58-59H,11,24-25H2,1-2H3.

What are the key properties of 2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol?

2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol has a molecular weight of 805.92 g/mol, XLogP of 13.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol is sourced from PubChem (CID 21026631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).