methyl 3,5-di(carbazol-9-yl)benzoate

C32H22N2O2 — CID 59638298

IUPACmethyl 3,5-di(carbazol-9-yl)benzoate
SMILESCOC(=O)c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C32H22N2O2/c1-36-32(35)21-18-22(33-28-14-6-2-10-24(28)25-11-3-7-15-29(25)33)20-23(19-21)34-30-16-8-4-12-26(30)27-13-5-9-17-31(27)34/h2-20H,1H3
InChIKeyGRFPMHCNKPMHIL-UHFFFAOYSA-N
MW466.54 g/mol
LogP7.67
Rot. Bonds3

About methyl 3,5-di(carbazol-9-yl)benzoate

methyl 3,5-di(carbazol-9-yl)benzoate (PubChem CID 59638298) has the molecular formula C32H22N2O2 and a molecular weight of 466.54 g/mol. Its IUPAC name is methyl 3,5-di(carbazol-9-yl)benzoate.

Molecular Properties

Compound Namemethyl 3,5-di(carbazol-9-yl)benzoate
PubChem CID59638298
Molecular FormulaC32H22N2O2
Molecular Weight466.54 g/mol
Exact Mass466.17
IUPAC Namemethyl 3,5-di(carbazol-9-yl)benzoate
SMILESCOC(=O)c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C32H22N2O2/c1-36-32(35)21-18-22(33-28-14-6-2-10-24(28)25-11-3-7-15-29(25)33)20-23(19-21)34-30-16-8-4-12-26(30)27-13-5-9-17-31(27)34/h2-20H,1H3
InChIKeyGRFPMHCNKPMHIL-UHFFFAOYSA-N
XLogP7.67
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-di(carbazol-9-yl)benzoate?
The IUPAC name of methyl 3,5-di(carbazol-9-yl)benzoate (CID 59638298) is methyl 3,5-di(carbazol-9-yl)benzoate.
What is the SMILES notation for methyl 3,5-di(carbazol-9-yl)benzoate?
The canonical SMILES for methyl 3,5-di(carbazol-9-yl)benzoate is COC(=O)c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of methyl 3,5-di(carbazol-9-yl)benzoate?
The InChIKey is GRFPMHCNKPMHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O2/c1-36-32(35)21-18-22(33-28-14-6-2-10-24(28)25-11-3-7-15-29(25)33)20-23(19-21)34-30-16-8-4-12-26(30)27-13-5-9-17-31(27)34/h2-20H,1H3.
What are the key properties of methyl 3,5-di(carbazol-9-yl)benzoate?
methyl 3,5-di(carbazol-9-yl)benzoate has a molecular weight of 466.54 g/mol, XLogP of 7.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-di(carbazol-9-yl)benzoate is sourced from PubChem (CID 59638298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).