2-(3,6-dimethylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-dimethylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol

C57H48F2N2O4 — CID 118065752

About 2-(3,6-dimethylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-dimethylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol

2-(3,6-dimethylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-dimethylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol (PubChem CID 118065752) has the molecular formula C57H48F2N2O4 and a molecular weight of 863.02 g/mol. Its IUPAC name is 2-(3,6-dimethylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-dimethylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-(3,6-dimethylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-dimethylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol
• PubChem CID: 118065752
• Molecular Formula: C57H48F2N2O4
• Molecular Weight: 863.02 g/mol
• Exact Mass: 862.36
• IUPAC Name: 2-(3,6-dimethylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-dimethylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol
• SMILES: Cc1cc(-c2cc(F)ccc2OCCCOc2ccc(F)cc2-c2cc(C)cc(-n3c4ccc(C)cc4c4cc(C)ccc43)c2O)c(O)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1
• InChI: InChI=1S/C57H48F2N2O4/c1-32-8-14-48-40(22-32)41-23-33(2)9-15-49(41)60(48)52-28-36(5)26-46(56(52)62)44-30-38(58)12-18-54(44)64-20-7-21-65-55-19-13-39(59)31-45(55)47-27-37(6)29-53(57(47)63)61-50-16-10-34(3)24-42(50)43-25-35(4)11-17-51(43)61/h8-19,22-31,62-63H,7,20-21H2,1-6H3
• InChIKey: YMLGEVJZCWYCTK-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 68.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.02
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3,6-dimethylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-dimethylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol (CID 118065752) is 2-(3,6-dimethylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-dimethylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol.

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

The canonical SMILES for 2-(3,6-dimethylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-dimethylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol is Cc1cc(-c2cc(F)ccc2OCCCOc2ccc(F)cc2-c2cc(C)cc(-n3c4ccc(C)cc4c4cc(C)ccc43)c2O)c(O)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1.

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

The InChIKey is YMLGEVJZCWYCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48F2N2O4/c1-32-8-14-48-40(22-32)41-23-33(2)9-15-49(41)60(48)52-28-36(5)26-46(56(52)62)44-30-38(58)12-18-54(44)64-20-7-21-65-55-19-13-39(59)31-45(55)47-27-37(6)29-53(57(47)63)61-50-16-10-34(3)24-42(50)43-25-35(4)11-17-51(43)61/h8-19,22-31,62-63H,7,20-21H2,1-6H3.

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

2-(3,6-dimethylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-dimethylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol has a molecular weight of 863.02 g/mol, XLogP of 14.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,6-dimethylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-dimethylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol is sourced from PubChem (CID 118065752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).