methyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate

C56H53N3O5 — CID 11542429

IUPACmethyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate
SMILESCOC(=O)c1cc(OCCCCn2c3ccccc3c3ccccc32)c(OCCCCn2c3ccccc3c3ccccc32)c(OCCCCn2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C56H53N3O5/c1-61-56(60)40-38-53(62-35-17-14-32-57-47-26-8-2-20-41(47)42-21-3-9-27-48(42)57)55(64-37-19-16-34-59-51-30-12-6-24-45(51)46-25-7-13-31-52(46)59)54(39-40)63-36-18-15-33-58-49-28-10-4-22-43(49)44-23-5-11-29-50(44)58/h2-13,20-31,38-39H,14-19,32-37H2,1H3
InChIKeyVCLXYEHGLIZBHY-UHFFFAOYSA-N
MW848.06 g/mol
LogP13.37
Rot. Bonds19

About methyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate

methyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate (PubChem CID 11542429) has the molecular formula C56H53N3O5 and a molecular weight of 848.06 g/mol. Its IUPAC name is methyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate.

Molecular Properties

Compound Namemethyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate
PubChem CID11542429
Molecular FormulaC56H53N3O5
Molecular Weight848.06 g/mol
Exact Mass847.40
IUPAC Namemethyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate
SMILESCOC(=O)c1cc(OCCCCn2c3ccccc3c3ccccc32)c(OCCCCn2c3ccccc3c3ccccc32)c(OCCCCn2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C56H53N3O5/c1-61-56(60)40-38-53(62-35-17-14-32-57-47-26-8-2-20-41(47)42-21-3-9-27-48(42)57)55(64-37-19-16-34-59-51-30-12-6-24-45(51)46-25-7-13-31-52(46)59)54(39-40)63-36-18-15-33-58-49-28-10-4-22-43(49)44-23-5-11-29-50(44)58/h2-13,20-31,38-39H,14-19,32-37H2,1H3
InChIKeyVCLXYEHGLIZBHY-UHFFFAOYSA-N
XLogP13.37
TPSA68.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.06
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate?
The IUPAC name of methyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate (CID 11542429) is methyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate.
What is the SMILES notation for methyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate?
The canonical SMILES for methyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate is COC(=O)c1cc(OCCCCn2c3ccccc3c3ccccc32)c(OCCCCn2c3ccccc3c3ccccc32)c(OCCCCn2c3ccccc3c3ccccc32)c1.
What is the InChIKey of methyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate?
The InChIKey is VCLXYEHGLIZBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53N3O5/c1-61-56(60)40-38-53(62-35-17-14-32-57-47-26-8-2-20-41(47)42-21-3-9-27-48(42)57)55(64-37-19-16-34-59-51-30-12-6-24-45(51)46-25-7-13-31-52(46)59)54(39-40)63-36-18-15-33-58-49-28-10-4-22-43(49)44-23-5-11-29-50(44)58/h2-13,20-31,38-39H,14-19,32-37H2,1H3.
What are the key properties of methyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate?
methyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate has a molecular weight of 848.06 g/mol, XLogP of 13.37, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-tris(4-carbazol-9-ylbutoxy)benzoate is sourced from PubChem (CID 11542429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).