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

C61H38N2O2S — CID 121425766

IUPAC4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3nc4c(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)ccc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)c4s3)cc2)cc1
InChIInChI=1S/C61H38N2O2S/c1-3-13-44(14-4-1)63(45-15-5-2-6-16-45)46-35-33-43(34-36-46)61-62-57-47(39-25-27-40(28-26-39)48-19-11-21-53-51-17-7-9-23-55(51)64-58(48)53)37-38-50(60(57)66-61)42-31-29-41(30-32-42)49-20-12-22-54-52-18-8-10-24-56(52)65-59(49)54/h1-38H
InChIKeySGASTVONLVSBBU-UHFFFAOYSA-N
MW863.05 g/mol
LogP17.90
Rot. Bonds8

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

4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline (PubChem CID 121425766) has the molecular formula C61H38N2O2S and a molecular weight of 863.05 g/mol. Its IUPAC name is 4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline
PubChem CID121425766
Molecular FormulaC61H38N2O2S
Molecular Weight863.05 g/mol
Exact Mass862.27
IUPAC Name4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3nc4c(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)ccc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)c4s3)cc2)cc1
InChIInChI=1S/C61H38N2O2S/c1-3-13-44(14-4-1)63(45-15-5-2-6-16-45)46-35-33-43(34-36-46)61-62-57-47(39-25-27-40(28-26-39)48-19-11-21-53-51-17-7-9-23-55(51)64-58(48)53)37-38-50(60(57)66-61)42-31-29-41(30-32-42)49-20-12-22-54-52-18-8-10-24-56(52)65-59(49)54/h1-38H
InChIKeySGASTVONLVSBBU-UHFFFAOYSA-N
XLogP17.90
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.05
LogP ≤ 517.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline
CID 121425685
4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline
CID 121425802
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
4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole
CID 121425788
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-dibenzofuran-4-ylphenyl)-4-naphthalen-1-yl-N-phenylaniline
CID 162494606
N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411343
3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411885

Frequently Asked Questions

What is the IUPAC name of 4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline (CID 121425766) is 4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3nc4c(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)ccc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)c4s3)cc2)cc1.
What is the InChIKey of 4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline?
The InChIKey is SGASTVONLVSBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N2O2S/c1-3-13-44(14-4-1)63(45-15-5-2-6-16-45)46-35-33-43(34-36-46)61-62-57-47(39-25-27-40(28-26-39)48-19-11-21-53-51-17-7-9-23-55(51)64-58(48)53)37-38-50(60(57)66-61)42-31-29-41(30-32-42)49-20-12-22-54-52-18-8-10-24-56(52)65-59(49)54/h1-38H.
What are the key properties of 4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline?
4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline has a molecular weight of 863.05 g/mol, XLogP of 17.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 121425766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).