[6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate

C32H18F3NO5S — CID 121242371

IUPAC[6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate
SMILESO=c1oc2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C32H18F3NO5S/c33-32(34,35)42(38,39)41-22-12-14-23-25-13-10-20(17-30(25)40-31(37)27(23)18-22)19-11-15-29-26(16-19)24-8-4-5-9-28(24)36(29)21-6-2-1-3-7-21/h1-18H
InChIKeyRMSHNWFFYHVMAI-UHFFFAOYSA-N
MW585.56 g/mol
LogP7.94
Rot. Bonds4

About [6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate

[6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate (PubChem CID 121242371) has the molecular formula C32H18F3NO5S and a molecular weight of 585.56 g/mol. Its IUPAC name is [6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate
PubChem CID121242371
Molecular FormulaC32H18F3NO5S
Molecular Weight585.56 g/mol
Exact Mass585.09
IUPAC Name[6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate
SMILESO=c1oc2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C32H18F3NO5S/c33-32(34,35)42(38,39)41-22-12-14-23-25-13-10-20(17-30(25)40-31(37)27(23)18-22)19-11-15-29-26(16-19)24-8-4-5-9-28(24)36(29)21-6-2-1-3-7-21/h1-18H
InChIKeyRMSHNWFFYHVMAI-UHFFFAOYSA-N
XLogP7.94
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.56
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'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 [6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate?
The IUPAC name of [6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate (CID 121242371) is [6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate is O=c1oc2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2c2ccc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of [6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate?
The InChIKey is RMSHNWFFYHVMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F3NO5S/c33-32(34,35)42(38,39)41-22-12-14-23-25-13-10-20(17-30(25)40-31(37)27(23)18-22)19-11-15-29-26(16-19)24-8-4-5-9-28(24)36(29)21-6-2-1-3-7-21/h1-18H.
What are the key properties of [6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate?
[6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate has a molecular weight of 585.56 g/mol, XLogP of 7.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 121242371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).