[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate

C37H22BrF3N2O4S — CID 159227011

IUPAC[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(Br)c2oc3ccc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C37H22BrF3N2O4S/c38-32-22-27(47-48(44,45)37(39,40)41)21-31-30-19-25(16-18-35(30)46-36(31)32)42(23-9-3-1-4-10-23)26-15-17-29-28-13-7-8-14-33(28)43(34(29)20-26)24-11-5-2-6-12-24/h1-22H
InChIKeyUGYYYZKRSGZTHR-UHFFFAOYSA-N
MW727.56 g/mol
LogP11.14
Rot. Bonds6

About [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate

[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 159227011) has the molecular formula C37H22BrF3N2O4S and a molecular weight of 727.56 g/mol. Its IUPAC name is [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID159227011
Molecular FormulaC37H22BrF3N2O4S
Molecular Weight727.56 g/mol
Exact Mass726.04
IUPAC Name[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(Br)c2oc3ccc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C37H22BrF3N2O4S/c38-32-22-27(47-48(44,45)37(39,40)41)21-31-30-19-25(16-18-35(30)46-36(31)32)42(23-9-3-1-4-10-23)26-15-17-29-28-13-7-8-14-33(28)43(34(29)20-26)24-11-5-2-6-12-24/h1-22H
InChIKeyUGYYYZKRSGZTHR-UHFFFAOYSA-N
XLogP11.14
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.56
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate (CID 159227011) is [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(Br)c2oc3ccc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is UGYYYZKRSGZTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22BrF3N2O4S/c38-32-22-27(47-48(44,45)37(39,40)41)21-31-30-19-25(16-18-35(30)46-36(31)32)42(23-9-3-1-4-10-23)26-15-17-29-28-13-7-8-14-33(28)43(34(29)20-26)24-11-5-2-6-12-24/h1-22H.
What are the key properties of [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 727.56 g/mol, XLogP of 11.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159227011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).