[3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate

C33H18F3NO4S — CID 90310254

IUPAC[3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1C#Cc1ccc3c(c1)oc1ccccc13)c1ccccc1n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H18F3NO4S/c34-33(35,36)42(38,39)41-31-20-29-27(24-10-4-6-12-28(24)37(29)23-8-2-1-3-9-23)19-22(31)16-14-21-15-17-26-25-11-5-7-13-30(25)40-32(26)18-21/h1-13,15,17-20H
InChIKeySRTQIUGZCPVHAW-UHFFFAOYSA-N
MW581.57 g/mol
LogP8.31
Rot. Bonds3

About [3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate

[3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate (PubChem CID 90310254) has the molecular formula C33H18F3NO4S and a molecular weight of 581.57 g/mol. Its IUPAC name is [3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate
PubChem CID90310254
Molecular FormulaC33H18F3NO4S
Molecular Weight581.57 g/mol
Exact Mass581.09
IUPAC Name[3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1C#Cc1ccc3c(c1)oc1ccccc13)c1ccccc1n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H18F3NO4S/c34-33(35,36)42(38,39)41-31-20-29-27(24-10-4-6-12-28(24)37(29)23-8-2-1-3-9-23)19-22(31)16-14-21-15-17-26-25-11-5-7-13-30(25)40-32(26)18-21/h1-13,15,17-20H
InChIKeySRTQIUGZCPVHAW-UHFFFAOYSA-N
XLogP8.31
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 58.31
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate (CID 90310254) is [3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2c(cc1C#Cc1ccc3c(c1)oc1ccccc13)c1ccccc1n2-c1ccccc1)C(F)(F)F.
What is the InChIKey of [3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate?
The InChIKey is SRTQIUGZCPVHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18F3NO4S/c34-33(35,36)42(38,39)41-31-20-29-27(24-10-4-6-12-28(24)37(29)23-8-2-1-3-9-23)19-22(31)16-14-21-15-17-26-25-11-5-7-13-30(25)40-32(26)18-21/h1-13,15,17-20H.
What are the key properties of [3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate?
[3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate has a molecular weight of 581.57 g/mol, XLogP of 8.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90310254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).