(7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate

C28H17F3N2O3S — CID 88530189

IUPAC(7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(c3ccccc13)c1ccc(-c3ccccn3)cc1n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H17F3N2O3S/c29-28(30,31)37(34,35)36-26-17-25-27(21-11-5-4-10-20(21)26)22-14-13-18(23-12-6-7-15-32-23)16-24(22)33(25)19-8-2-1-3-9-19/h1-17H
InChIKeyAHHTVFCWIAFHNX-UHFFFAOYSA-N
MW518.52 g/mol
LogP7.23
Rot. Bonds4

About (7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate

(7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate (PubChem CID 88530189) has the molecular formula C28H17F3N2O3S and a molecular weight of 518.52 g/mol. Its IUPAC name is (7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate
PubChem CID88530189
Molecular FormulaC28H17F3N2O3S
Molecular Weight518.52 g/mol
Exact Mass518.09
IUPAC Name(7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(c3ccccc13)c1ccc(-c3ccccn3)cc1n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H17F3N2O3S/c29-28(30,31)37(34,35)36-26-17-25-27(21-11-5-4-10-20(21)26)22-14-13-18(23-12-6-7-15-32-23)16-24(22)33(25)19-8-2-1-3-9-19/h1-17H
InChIKeyAHHTVFCWIAFHNX-UHFFFAOYSA-N
XLogP7.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 57.23
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'}

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Frequently Asked Questions

What is the IUPAC name of (7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate?
The IUPAC name of (7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate (CID 88530189) is (7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cc2c(c3ccccc13)c1ccc(-c3ccccn3)cc1n2-c1ccccc1)C(F)(F)F.
What is the InChIKey of (7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate?
The InChIKey is AHHTVFCWIAFHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3N2O3S/c29-28(30,31)37(34,35)36-26-17-25-27(21-11-5-4-10-20(21)26)22-14-13-18(23-12-6-7-15-32-23)16-24(22)33(25)19-8-2-1-3-9-19/h1-17H.
What are the key properties of (7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate?
(7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate has a molecular weight of 518.52 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-phenyl-9-pyridin-2-ylbenzo[c]carbazol-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 88530189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).