(9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate

C20H12BrF3N2O4S — CID 54578770

IUPAC(9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate
SMILESCC1(C)c2cc(OS(=O)(=O)C(F)(F)F)c(Br)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C20H12BrF3N2O4S/c1-19(2)12-7-15(30-31(28,29)20(22,23)24)13(21)6-11(12)17(27)16-10-4-3-9(8-25)5-14(10)26-18(16)19/h3-7,26H,1-2H3
InChIKeyPPPUWSOYECRFOX-UHFFFAOYSA-N
MW513.29 g/mol
LogP4.90
Rot. Bonds2

About (9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate

(9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate (PubChem CID 54578770) has the molecular formula C20H12BrF3N2O4S and a molecular weight of 513.29 g/mol. Its IUPAC name is (9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate
PubChem CID54578770
Molecular FormulaC20H12BrF3N2O4S
Molecular Weight513.29 g/mol
Exact Mass511.97
IUPAC Name(9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate
SMILESCC1(C)c2cc(OS(=O)(=O)C(F)(F)F)c(Br)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C20H12BrF3N2O4S/c1-19(2)12-7-15(30-31(28,29)20(22,23)24)13(21)6-11(12)17(27)16-10-4-3-9(8-25)5-14(10)26-18(16)19/h3-7,26H,1-2H3
InChIKeyPPPUWSOYECRFOX-UHFFFAOYSA-N
XLogP4.90
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.29
LogP ≤ 54.90
H-Bond Donors ≤ 51
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 (9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate?
The IUPAC name of (9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate (CID 54578770) is (9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate?
The canonical SMILES for (9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate is CC1(C)c2cc(OS(=O)(=O)C(F)(F)F)c(Br)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of (9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate?
The InChIKey is PPPUWSOYECRFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF3N2O4S/c1-19(2)12-7-15(30-31(28,29)20(22,23)24)13(21)6-11(12)17(27)16-10-4-3-9(8-25)5-14(10)26-18(16)19/h3-7,26H,1-2H3.
What are the key properties of (9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate?
(9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate has a molecular weight of 513.29 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-bromo-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 54578770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).