methyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate

C46H34N2O4 — CID 45277605

IUPACmethyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(OCc2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(OCc2ccc(-n3c4ccccc4c4ccccc43)cc2)c1
InChIInChI=1S/C46H34N2O4/c1-50-46(49)33-26-36(51-29-31-18-22-34(23-19-31)47-42-14-6-2-10-38(42)39-11-3-7-15-43(39)47)28-37(27-33)52-30-32-20-24-35(25-21-32)48-44-16-8-4-12-40(44)41-13-5-9-17-45(41)48/h2-28H,29-30H2,1H3
InChIKeyHXLLDDABHGHAEQ-UHFFFAOYSA-N
MW678.79 g/mol
LogP10.83
Rot. Bonds9

About methyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate

methyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate (PubChem CID 45277605) has the molecular formula C46H34N2O4 and a molecular weight of 678.79 g/mol. Its IUPAC name is methyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate
PubChem CID45277605
Molecular FormulaC46H34N2O4
Molecular Weight678.79 g/mol
Exact Mass678.25
IUPAC Namemethyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(OCc2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(OCc2ccc(-n3c4ccccc4c4ccccc43)cc2)c1
InChIInChI=1S/C46H34N2O4/c1-50-46(49)33-26-36(51-29-31-18-22-34(23-19-31)47-42-14-6-2-10-38(42)39-11-3-7-15-43(39)47)28-37(27-33)52-30-32-20-24-35(25-21-32)48-44-16-8-4-12-40(44)41-13-5-9-17-45(41)48/h2-28H,29-30H2,1H3
InChIKeyHXLLDDABHGHAEQ-UHFFFAOYSA-N
XLogP10.83
TPSA54.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate?
The IUPAC name of methyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate (CID 45277605) is methyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate.
What is the SMILES notation for methyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate?
The canonical SMILES for methyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate is COC(=O)c1cc(OCc2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(OCc2ccc(-n3c4ccccc4c4ccccc43)cc2)c1.
What is the InChIKey of methyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate?
The InChIKey is HXLLDDABHGHAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2O4/c1-50-46(49)33-26-36(51-29-31-18-22-34(23-19-31)47-42-14-6-2-10-38(42)39-11-3-7-15-43(39)47)28-37(27-33)52-30-32-20-24-35(25-21-32)48-44-16-8-4-12-40(44)41-13-5-9-17-45(41)48/h2-28H,29-30H2,1H3.
What are the key properties of methyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate?
methyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate has a molecular weight of 678.79 g/mol, XLogP of 10.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis[(4-carbazol-9-ylphenyl)methoxy]benzoate is sourced from PubChem (CID 45277605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).