4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol

C61H58N2O4 — CID 122648865

About 4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol

4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol (PubChem CID 122648865) has the molecular formula C61H58N2O4 and a molecular weight of 883.15 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol
• PubChem CID: 122648865
• Molecular Formula: C61H58N2O4
• Molecular Weight: 883.15 g/mol
• Exact Mass: 882.44
• IUPAC Name: 4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol
• SMILES: Cc1ccc(OCCCOc2ccc(C)cc2-c2cc(C(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c2O)c(-c2cc(C(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c2O)c1
• InChI: InChI=1S/C61H58N2O4/c1-38-26-28-56(46(32-38)48-34-40(60(3,4)5)36-54(58(48)64)62-50-22-13-9-18-42(50)43-19-10-14-23-51(43)62)66-30-17-31-67-57-29-27-39(2)33-47(57)49-35-41(61(6,7)8)37-55(59(49)65)63-52-24-15-11-20-44(52)45-21-12-16-25-53(45)63/h9-16,18-29,32-37,64-65H,17,30-31H2,1-8H3
• InChIKey: GVWQBGOLZRIJCQ-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 68.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.15
LogP ≤ 5	15.69
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 4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol?

The IUPAC name of 4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol (CID 122648865) is 4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol.

What is the SMILES notation for 4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol?

The canonical SMILES for 4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol is Cc1ccc(OCCCOc2ccc(C)cc2-c2cc(C(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c2O)c(-c2cc(C(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c2O)c1.

What is the InChIKey of 4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol?

The InChIKey is GVWQBGOLZRIJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58N2O4/c1-38-26-28-56(46(32-38)48-34-40(60(3,4)5)36-54(58(48)64)62-50-22-13-9-18-42(50)43-19-10-14-23-51(43)62)66-30-17-31-67-57-29-27-39(2)33-47(57)49-35-41(61(6,7)8)37-55(59(49)65)63-52-24-15-11-20-44(52)45-21-12-16-25-53(45)63/h9-16,18-29,32-37,64-65H,17,30-31H2,1-8H3.

What are the key properties of 4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol?

4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol has a molecular weight of 883.15 g/mol, XLogP of 15.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol is sourced from PubChem (CID 122648865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).