[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate

C48H30F3N3O4S — CID 153311689

IUPAC[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccnc4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C48H30F3N3O4S/c49-48(50,51)59(55,56)58-38-28-42-41-27-34(33-19-23-44-40(26-33)39-15-7-8-16-43(39)54(44)37-14-9-25-52-30-37)20-24-46(41)57-47(42)45(29-38)53(35-12-5-2-6-13-35)36-21-17-32(18-22-36)31-10-3-1-4-11-31/h1-30H
InChIKeyZBGYONRQQWHINO-UHFFFAOYSA-N
MW801.85 g/mol
LogP13.11
Rot. Bonds8

About [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate

[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 153311689) has the molecular formula C48H30F3N3O4S and a molecular weight of 801.85 g/mol. Its IUPAC name is [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID153311689
Molecular FormulaC48H30F3N3O4S
Molecular Weight801.85 g/mol
Exact Mass801.19
IUPAC Name[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccnc4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C48H30F3N3O4S/c49-48(50,51)59(55,56)58-38-28-42-41-27-34(33-19-23-44-40(26-33)39-15-7-8-16-43(39)54(44)37-14-9-25-52-30-37)20-24-46(41)57-47(42)45(29-38)53(35-12-5-2-6-13-35)36-21-17-32(18-22-36)31-10-3-1-4-11-31/h1-30H
InChIKeyZBGYONRQQWHINO-UHFFFAOYSA-N
XLogP13.11
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.85
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate (CID 153311689) is [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccnc4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is ZBGYONRQQWHINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30F3N3O4S/c49-48(50,51)59(55,56)58-38-28-42-41-27-34(33-19-23-44-40(26-33)39-15-7-8-16-43(39)54(44)37-14-9-25-52-30-37)20-24-46(41)57-47(42)45(29-38)53(35-12-5-2-6-13-35)36-21-17-32(18-22-36)31-10-3-1-4-11-31/h1-30H.
What are the key properties of [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate?
[4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 801.85 g/mol, XLogP of 13.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-(4-phenylphenyl)anilino)-8-(9-pyridin-3-ylcarbazol-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).