[1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate

C39H22F3NO4S — CID 90337233

IUPAC[1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2oc3ccccc3c2c(-c2ccccc2)c1C#Cc1ccc2c(c1)c1ccccc1n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C39H22F3NO4S/c40-39(41,42)48(44,45)47-35-24-36-38(29-16-8-10-18-34(29)46-36)37(26-11-3-1-4-12-26)30(35)21-19-25-20-22-33-31(23-25)28-15-7-9-17-32(28)43(33)27-13-5-2-6-14-27/h1-18,20,22-24H
InChIKeyYHIZPFHNIDIAST-UHFFFAOYSA-N
MW657.67 g/mol
LogP9.98
Rot. Bonds4

About [1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate

[1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate (PubChem CID 90337233) has the molecular formula C39H22F3NO4S and a molecular weight of 657.67 g/mol. Its IUPAC name is [1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate
PubChem CID90337233
Molecular FormulaC39H22F3NO4S
Molecular Weight657.67 g/mol
Exact Mass657.12
IUPAC Name[1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2oc3ccccc3c2c(-c2ccccc2)c1C#Cc1ccc2c(c1)c1ccccc1n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C39H22F3NO4S/c40-39(41,42)48(44,45)47-35-24-36-38(29-16-8-10-18-34(29)46-36)37(26-11-3-1-4-12-26)30(35)21-19-25-20-22-33-31(23-25)28-15-7-9-17-32(28)43(33)27-13-5-2-6-14-27/h1-18,20,22-24H
InChIKeyYHIZPFHNIDIAST-UHFFFAOYSA-N
XLogP9.98
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.67
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate?
The IUPAC name of [1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate (CID 90337233) is [1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2oc3ccccc3c2c(-c2ccccc2)c1C#Cc1ccc2c(c1)c1ccccc1n2-c1ccccc1)C(F)(F)F.
What is the InChIKey of [1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate?
The InChIKey is YHIZPFHNIDIAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22F3NO4S/c40-39(41,42)48(44,45)47-35-24-36-38(29-16-8-10-18-34(29)46-36)37(26-11-3-1-4-12-26)30(35)21-19-25-20-22-33-31(23-25)28-15-7-9-17-32(28)43(33)27-13-5-2-6-14-27/h1-18,20,22-24H.
What are the key properties of [1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate?
[1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate has a molecular weight of 657.67 g/mol, XLogP of 9.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90337233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).