4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline

C55H37N3OS — CID 121425685

IUPAC4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4sc(-c5cccc6c5oc5ccccc56)nc34)cc2)cc1
InChIInChI=1S/C55H37N3OS/c1-5-16-40(17-6-1)57(41-18-7-2-8-19-41)44-32-28-38(29-33-44)46-36-37-47(39-30-34-45(35-31-39)58(42-20-9-3-10-21-42)43-22-11-4-12-23-43)54-52(46)56-55(60-54)50-26-15-25-49-48-24-13-14-27-51(48)59-53(49)50/h1-37H
InChIKeySLBYBASPXFOYEK-UHFFFAOYSA-N
MW787.99 g/mol
LogP16.14
Rot. Bonds9

About 4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline

4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline (PubChem CID 121425685) has the molecular formula C55H37N3OS and a molecular weight of 787.99 g/mol. Its IUPAC name is 4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline
PubChem CID121425685
Molecular FormulaC55H37N3OS
Molecular Weight787.99 g/mol
Exact Mass787.27
IUPAC Name4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4sc(-c5cccc6c5oc5ccccc56)nc34)cc2)cc1
InChIInChI=1S/C55H37N3OS/c1-5-16-40(17-6-1)57(41-18-7-2-8-19-41)44-32-28-38(29-33-44)46-36-37-47(39-30-34-45(35-31-39)58(42-20-9-3-10-21-42)43-22-11-4-12-23-43)54-52(46)56-55(60-54)50-26-15-25-49-48-24-13-14-27-51(48)59-53(49)50/h1-37H
InChIKeySLBYBASPXFOYEK-UHFFFAOYSA-N
XLogP16.14
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.99
LogP ≤ 516.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline
CID 121425766
4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline
CID 121425802
4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole
CID 121425788
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59022075
4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-phenylaniline
CID 59022085
4-(3-dibenzofuran-4-yl-1,2,4-thiadiazol-5-yl)-N,N-diphenylaniline
CID 146533738
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;4-N-(4-dibenzofuran-4-ylphenyl)-1-N-[4-[4-(N-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;N-(4-dibenzofuran-4-ylphenyl)-4-[4-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]phenyl]-N-phenylaniline;4-[4-[N-(4-dibenzofuran-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 167553634
N-(4-dibenzofuran-4-ylphenyl)-4-naphthalen-1-yl-N-phenylaniline
CID 162494606
N-(4-dibenzofuran-4-ylphenyl)-N,2-diphenylnaphtho[1,2-g][1,3]benzothiazol-6-amine
CID 174294431
N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline
CID 171411617
N-[4-(2-dibenzofuran-4-ylphenyl)phenyl]-N,4-diphenylaniline
CID 154961695
N,4-bis(4-dibenzofuran-4-ylphenyl)-N-phenyldibenzothiophen-1-amine
CID 176824673

Frequently Asked Questions

What is the IUPAC name of 4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline (CID 121425685) is 4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4sc(-c5cccc6c5oc5ccccc56)nc34)cc2)cc1.
What is the InChIKey of 4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline?
The InChIKey is SLBYBASPXFOYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3OS/c1-5-16-40(17-6-1)57(41-18-7-2-8-19-41)44-32-28-38(29-33-44)46-36-37-47(39-30-34-45(35-31-39)58(42-20-9-3-10-21-42)43-22-11-4-12-23-43)54-52(46)56-55(60-54)50-26-15-25-49-48-24-13-14-27-51(48)59-53(49)50/h1-37H.
What are the key properties of 4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline?
4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline has a molecular weight of 787.99 g/mol, XLogP of 16.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 121425685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).