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

C53H40F2N2O4 — CID 20749780

IUPAC2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol
SMILESCc1cc(-c2cc(F)ccc2OCCCOc2ccc(F)cc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C53H40F2N2O4/c1-32-26-42(52(58)48(28-32)56-44-16-7-3-12-36(44)37-13-4-8-17-45(37)56)40-30-34(54)20-22-50(40)60-24-11-25-61-51-23-21-35(55)31-41(51)43-27-33(2)29-49(53(43)59)57-46-18-9-5-14-38(46)39-15-6-10-19-47(39)57/h3-10,12-23,26-31,58-59H,11,24-25H2,1-2H3
InChIKeyFTGDEZVVELMARI-UHFFFAOYSA-N
MW806.91 g/mol
LogP13.37
Rot. Bonds10

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

2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol (PubChem CID 20749780) has the molecular formula C53H40F2N2O4 and a molecular weight of 806.91 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol.

Molecular Properties

Compound Name2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol
PubChem CID20749780
Molecular FormulaC53H40F2N2O4
Molecular Weight806.91 g/mol
Exact Mass806.30
IUPAC Name2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol
SMILESCc1cc(-c2cc(F)ccc2OCCCOc2ccc(F)cc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C53H40F2N2O4/c1-32-26-42(52(58)48(28-32)56-44-16-7-3-12-36(44)37-13-4-8-17-45(37)56)40-30-34(54)20-22-50(40)60-24-11-25-61-51-23-21-35(55)31-41(51)43-27-33(2)29-49(53(43)59)57-46-18-9-5-14-38(46)39-15-6-10-19-47(39)57/h3-10,12-23,26-31,58-59H,11,24-25H2,1-2H3
InChIKeyFTGDEZVVELMARI-UHFFFAOYSA-N
XLogP13.37
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.91
LogP ≤ 513.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol?
The IUPAC name of 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol (CID 20749780) is 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol.
What is the SMILES notation for 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol?
The canonical SMILES for 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol is Cc1cc(-c2cc(F)ccc2OCCCOc2ccc(F)cc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol?
The InChIKey is FTGDEZVVELMARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40F2N2O4/c1-32-26-42(52(58)48(28-32)56-44-16-7-3-12-36(44)37-13-4-8-17-45(37)56)40-30-34(54)20-22-50(40)60-24-11-25-61-51-23-21-35(55)31-41(51)43-27-33(2)29-49(53(43)59)57-46-18-9-5-14-38(46)39-15-6-10-19-47(39)57/h3-10,12-23,26-31,58-59H,11,24-25H2,1-2H3.
What are the key properties of 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol?
2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol has a molecular weight of 806.91 g/mol, XLogP of 13.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol is sourced from PubChem (CID 20749780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).