[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'}

Analyze [3-(2-dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-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

Related Compounds

3-(Furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole
CID 154715778
7-Phenylsulfonyl-7H-benzofurano[2,3-b]carbazole
CID 53349722
N-([1,1'-biphenyl]-4-yl)-3'-(9H-carbazol-9-yl)-N-(4-(dibenzo[b,d]furan-4-yl)phenyl)-[1,1'-biphenyl]-4-amine
CID 118952247
9-Phenyl-2-[2-(9-phenylcarbazol-2-yl)dibenzofuran-4-yl]carbazole
CID 129127331
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine
CID 129300996
9-Cyclohexa-1,3-dien-1-yl-3,6-di(dibenzofuran-2-yl)carbazole
CID 134223168
9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b][1]benzofuran-9-yl]carbazole
CID 134223176
16-Phenyl-20-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene
CID 134223328
2-Dibenzofuran-2-yl-7-phenyl-10-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223329
7-Phenyl-10-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223332
16-Phenyl-20-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 134223333
16-Phenyl-20-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene
CID 134223334

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).