methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate

C28H21NO2 — CID 11618315

IUPACmethyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3cccc(/C(=C/c4ccccc4)c4ccccc4)c3c2c1
InChIInChI=1S/C28H21NO2/c1-31-28(30)21-15-16-25-24(18-21)27-22(13-8-14-26(27)29-25)23(20-11-6-3-7-12-20)17-19-9-4-2-5-10-19/h2-18,29H,1H3/b23-17+
InChIKeyUSEBAHKPIGXXDM-HAVVHWLPSA-N
MW403.48 g/mol
LogP6.70
Rot. Bonds4

About methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate

methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate (PubChem CID 11618315) has the molecular formula C28H21NO2 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate
PubChem CID11618315
Molecular FormulaC28H21NO2
Molecular Weight403.48 g/mol
Exact Mass403.16
IUPAC Namemethyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3cccc(/C(=C/c4ccccc4)c4ccccc4)c3c2c1
InChIInChI=1S/C28H21NO2/c1-31-28(30)21-15-16-25-24(18-21)27-22(13-8-14-26(27)29-25)23(20-11-6-3-7-12-20)17-19-9-4-2-5-10-19/h2-18,29H,1H3/b23-17+
InChIKeyUSEBAHKPIGXXDM-HAVVHWLPSA-N
XLogP6.70
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate?
The IUPAC name of methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate (CID 11618315) is methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate.
What is the SMILES notation for methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate?
The canonical SMILES for methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate is COC(=O)c1ccc2[nH]c3cccc(/C(=C/c4ccccc4)c4ccccc4)c3c2c1.
What is the InChIKey of methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate?
The InChIKey is USEBAHKPIGXXDM-HAVVHWLPSA-N. The full InChI is InChI=1S/C28H21NO2/c1-31-28(30)21-15-16-25-24(18-21)27-22(13-8-14-26(27)29-25)23(20-11-6-3-7-12-20)17-19-9-4-2-5-10-19/h2-18,29H,1H3/b23-17+.
What are the key properties of methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate?
methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate is sourced from PubChem (CID 11618315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).