(3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate

C25H16F3NO3S — CID 123764091

IUPAC(3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1-c1ccccc1)c1ccccc1n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H16F3NO3S/c26-25(27,28)33(30,31)32-24-16-23-21(15-20(24)17-9-3-1-4-10-17)19-13-7-8-14-22(19)29(23)18-11-5-2-6-12-18/h1-16H
InChIKeyQWCNIABDKCHKEN-UHFFFAOYSA-N
MW467.47 g/mol
LogP6.68
Rot. Bonds4

About (3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate

(3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate (PubChem CID 123764091) has the molecular formula C25H16F3NO3S and a molecular weight of 467.47 g/mol. Its IUPAC name is (3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate
PubChem CID123764091
Molecular FormulaC25H16F3NO3S
Molecular Weight467.47 g/mol
Exact Mass467.08
IUPAC Name(3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1-c1ccccc1)c1ccccc1n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H16F3NO3S/c26-25(27,28)33(30,31)32-24-16-23-21(15-20(24)17-9-3-1-4-10-17)19-13-7-8-14-22(19)29(23)18-11-5-2-6-12-18/h1-16H
InChIKeyQWCNIABDKCHKEN-UHFFFAOYSA-N
XLogP6.68
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Hydroxyphenyl)-3-methyl-1-phenylindol-6-ol
CID 13735114
4-Trifluoromethanesulphonyloxycarbazole
CID 58338323
(9-Ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
CID 90973825
(9-Benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
CID 91364465
9-(4-Fluorophenyl)carbazol-4-ol
CID 132527668
3-Fluoro-2,7-dimethoxy-6-methyl-9-phenylcarbazole
CID 134948889
[35,37,40-Triphenyl-9,16,20,27,31-pentakis(trifluoromethylsulfonyloxy)-35,37,40-triazadecacyclo[28.3.1.12,6.13,33.18,12.111,14.113,17.119,23.122,25.124,28]dotetraconta-1(33),2,4,6(42),8(41),9,11,13,15,17(39),19(38),20,22,24,26,28(36),30(34),31-octadecaen-5-yl] trifluoromethanesulfonate
CID 162418333
[1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 164683403
1-(2-(2-phenylpropan-2-yl)-1H-indol-3-yl)naphthalen-2-yl trifluoromethanesulfonate
CID 165437824
[2-[Dimethyl(phenyl)silyl]-9-phenylcarbazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 168328265
9H-Carbazol-2-yl trifluoromethanesulfonate
CID 11702417
9-(4-Fluorobenzyl)-8-methyl-9H-carbazol-4-ol
CID 12044737

Frequently Asked Questions

What is the IUPAC name of (3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate?
The IUPAC name of (3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate (CID 123764091) is (3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cc2c(cc1-c1ccccc1)c1ccccc1n2-c1ccccc1)C(F)(F)F.
What is the InChIKey of (3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate?
The InChIKey is QWCNIABDKCHKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3NO3S/c26-25(27,28)33(30,31)32-24-16-23-21(15-20(24)17-9-3-1-4-10-17)19-13-7-8-14-22(19)29(23)18-11-5-2-6-12-18/h1-16H.
What are the key properties of (3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate?
(3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate has a molecular weight of 467.47 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,9-diphenylcarbazol-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 123764091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).