N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline

C55H34N2O2S — CID 170395452

IUPACN-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline
SMILESc1ccc(-c2nc3ccc4oc5cc(-c6ccc(N(c7ccc(-c8cccc9c8sc8ccccc89)cc7)c7ccccc7-c7ccccc7)cc6)ccc5c4c3o2)cc1
InChIInChI=1S/C55H34N2O2S/c1-3-12-36(13-4-1)42-16-7-9-20-48(42)57(41-29-24-37(25-30-41)43-18-11-19-45-44-17-8-10-21-51(44)60-54(43)45)40-27-22-35(23-28-40)39-26-31-46-50(34-39)58-49-33-32-47-53(52(46)49)59-55(56-47)38-14-5-2-6-15-38/h1-34H
InChIKeyQLFYSWOJLWBDCA-UHFFFAOYSA-N
MW786.96 g/mol
LogP16.23
Rot. Bonds7

About N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline

N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline (PubChem CID 170395452) has the molecular formula C55H34N2O2S and a molecular weight of 786.96 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline
PubChem CID170395452
Molecular FormulaC55H34N2O2S
Molecular Weight786.96 g/mol
Exact Mass786.23
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline
SMILESc1ccc(-c2nc3ccc4oc5cc(-c6ccc(N(c7ccc(-c8cccc9c8sc8ccccc89)cc7)c7ccccc7-c7ccccc7)cc6)ccc5c4c3o2)cc1
InChIInChI=1S/C55H34N2O2S/c1-3-12-36(13-4-1)42-16-7-9-20-48(42)57(41-29-24-37(25-30-41)43-18-11-19-45-44-17-8-10-21-51(44)60-54(43)45)40-27-22-35(23-28-40)39-26-31-46-50(34-39)58-49-33-32-47-53(52(46)49)59-55(56-47)38-14-5-2-6-15-38/h1-34H
InChIKeyQLFYSWOJLWBDCA-UHFFFAOYSA-N
XLogP16.23
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.96
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline (CID 170395452) is N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline is c1ccc(-c2nc3ccc4oc5cc(-c6ccc(N(c7ccc(-c8cccc9c8sc8ccccc89)cc7)c7ccccc7-c7ccccc7)cc6)ccc5c4c3o2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline?
The InChIKey is QLFYSWOJLWBDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2O2S/c1-3-12-36(13-4-1)42-16-7-9-20-48(42)57(41-29-24-37(25-30-41)43-18-11-19-45-44-17-8-10-21-51(44)60-54(43)45)40-27-22-35(23-28-40)39-26-31-46-50(34-39)58-49-33-32-47-53(52(46)49)59-55(56-47)38-14-5-2-6-15-38/h1-34H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline?
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline has a molecular weight of 786.96 g/mol, XLogP of 16.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline is sourced from PubChem (CID 170395452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).