[5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate

C47H31F3N2O4S — CID 122634297

IUPAC[5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc3oc4ccccc4c3c2)ccc1N(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C47H31F3N2O4S/c48-47(49,50)57(53,54)56-46-31-38(26-28-43(46)52(34-14-3-1-4-15-34)35-16-5-2-6-17-35)51(37-27-29-45-42(30-37)41-19-9-10-21-44(41)55-45)36-24-22-33(23-25-36)40-20-11-13-32-12-7-8-18-39(32)40/h1-31H
InChIKeyJRHAVTAHEMFKNZ-UHFFFAOYSA-N
MW776.84 g/mol
LogP13.57
Rot. Bonds9

About [5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate

[5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate (PubChem CID 122634297) has the molecular formula C47H31F3N2O4S and a molecular weight of 776.84 g/mol. Its IUPAC name is [5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate
PubChem CID122634297
Molecular FormulaC47H31F3N2O4S
Molecular Weight776.84 g/mol
Exact Mass776.20
IUPAC Name[5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc3oc4ccccc4c3c2)ccc1N(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C47H31F3N2O4S/c48-47(49,50)57(53,54)56-46-31-38(26-28-43(46)52(34-14-3-1-4-15-34)35-16-5-2-6-17-35)51(37-27-29-45-42(30-37)41-19-9-10-21-44(41)55-45)36-24-22-33(23-25-36)40-20-11-13-32-12-7-8-18-39(32)40/h1-31H
InChIKeyJRHAVTAHEMFKNZ-UHFFFAOYSA-N
XLogP13.57
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.84
LogP ≤ 513.57
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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Related Compounds

N-dibenzofuran-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzofuran-2-amine
CID 121325430
8-naphthalen-1-yl-N,N-diphenyldibenzofuran-2-amine
CID 130208127
N-(5-naphthalen-1-yl-2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 167234918
6-dibenzofuran-2-yl-N-(4-naphthalen-1-ylphenyl)-N-phenylnaphthalen-2-amine
CID 118406083
N-(4-dibenzofuran-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)aniline;N-(4-dibenzofuran-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine;N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 157368464
3-dibenzofuran-2-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 170535389
N-(8-naphthalen-2-ylnaphthalen-2-yl)-N-phenyldibenzofuran-2-amine
CID 176588075
N-benzo[c]phenanthren-5-yl-N-(4-naphthalen-1-ylphenyl)dibenzofuran-2-amine
CID 167183035
2-dibenzofuran-2-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167323911
3-N-dibenzofuran-2-yl-10-N-naphthalen-1-yl-10-N-(4-naphthalen-1-ylphenyl)-3-N-phenylphenanthrene-3,10-diamine
CID 170283773
N-[4-[3-[4-(N-dibenzofuran-2-ylanilino)phenyl]-5-phenylphenyl]phenyl]-N-phenyldibenzofuran-2-amine;N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;N-[4-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 165024004
N-dibenzofuran-2-yl-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzofuran-3-amine
CID 167233790

Frequently Asked Questions

What is the IUPAC name of [5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
The IUPAC name of [5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate (CID 122634297) is [5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc3oc4ccccc4c3c2)ccc1N(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
The InChIKey is JRHAVTAHEMFKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31F3N2O4S/c48-47(49,50)57(53,54)56-46-31-38(26-28-43(46)52(34-14-3-1-4-15-34)35-16-5-2-6-17-35)51(37-27-29-45-42(30-37)41-19-9-10-21-44(41)55-45)36-24-22-33(23-25-36)40-20-11-13-32-12-7-8-18-39(32)40/h1-31H.
What are the key properties of [5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
[5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate has a molecular weight of 776.84 g/mol, XLogP of 13.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122634297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).