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

C61H38N2O2S — CID 121425802

IUPAC4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3nc4c(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)ccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)c4s3)cc2)cc1
InChIInChI=1S/C61H38N2O2S/c1-3-11-46(12-4-1)63(47-13-5-2-6-14-47)48-31-27-43(28-32-48)61-62-59-49(41-23-19-39(20-24-41)44-29-35-57-53(37-44)51-15-7-9-17-55(51)64-57)33-34-50(60(59)66-61)42-25-21-40(22-26-42)45-30-36-58-54(38-45)52-16-8-10-18-56(52)65-58/h1-38H
InChIKeyZZRGIQPKPUUXEM-UHFFFAOYSA-N
MW863.05 g/mol
LogP17.90
Rot. Bonds8

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

4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline (PubChem CID 121425802) has the molecular formula C61H38N2O2S and a molecular weight of 863.05 g/mol. Its IUPAC name is 4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline
PubChem CID121425802
Molecular FormulaC61H38N2O2S
Molecular Weight863.05 g/mol
Exact Mass862.27
IUPAC Name4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3nc4c(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)ccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)c4s3)cc2)cc1
InChIInChI=1S/C61H38N2O2S/c1-3-11-46(12-4-1)63(47-13-5-2-6-14-47)48-31-27-43(28-32-48)61-62-59-49(41-23-19-39(20-24-41)44-29-35-57-53(37-44)51-15-7-9-17-55(51)64-57)33-34-50(60(59)66-61)42-25-21-40(22-26-42)45-30-36-58-54(38-45)52-16-8-10-18-56(52)65-58/h1-38H
InChIKeyZZRGIQPKPUUXEM-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-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline
CID 121425766
4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole
CID 121425781
N-phenyl-N-[4-(6-phenylphenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]dibenzofuran-2-amine
CID 171747668
4-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline
CID 121425685
3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline
CID 171747596
N-dibenzofuran-3-yl-7-[4-[6-[4-(N-dibenzofuran-3-yl-4-phenylanilino)phenyl]phenanthro[9,10-d][1,3]thiazol-2-yl]phenyl]-N-[4-(2-phenylphenanthro[10,9-d][1,3]thiazol-6-yl)phenyl]dibenzofuran-3-amine
CID 163891092
N-dibenzofuran-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzofuran-2-amine
CID 171411304
4,7-bis(4-dibenzofuran-2-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425797
N-dibenzofuran-2-yl-2-phenyl-N-[4-(2-phenylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazol-9-amine
CID 167125100
2-[3-(N-dibenzofuran-2-ylanilino)phenyl]-N-phenyl-N-(4-phenylphenyl)phenanthro[10,9-d][1,3]thiazol-6-amine
CID 171747492
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzothiazol-10-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 163531412
N-(4-dibenzofuran-2-ylphenyl)-N-phenyldibenzofuran-2-amine
CID 90350985

Frequently Asked Questions

What is the IUPAC name of 4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline (CID 121425802) is 4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3nc4c(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)ccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)c4s3)cc2)cc1.
What is the InChIKey of 4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline?
The InChIKey is ZZRGIQPKPUUXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N2O2S/c1-3-11-46(12-4-1)63(47-13-5-2-6-14-47)48-31-27-43(28-32-48)61-62-59-49(41-23-19-39(20-24-41)44-29-35-57-53(37-44)51-15-7-9-17-55(51)64-57)33-34-50(60(59)66-61)42-25-21-40(22-26-42)45-30-36-58-54(38-45)52-16-8-10-18-56(52)65-58/h1-38H.
What are the key properties of 4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline?
4-[4,7-bis(4-dibenzofuran-2-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-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 121425802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).