4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole

C61H35NO2S2 — CID 121425781

IUPAC4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole
SMILESc1ccc2c(c1)oc1ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)c5sc(-c6ccc(-c7ccc8sc9ccccc9c8c7)cc6)nc45)cc3)cc12
InChIInChI=1S/C61H35NO2S2/c1-4-10-53-47(7-1)50-33-42(25-30-55(50)63-53)36-13-19-39(20-14-36)45-28-29-46(40-21-15-37(16-22-40)43-26-31-56-51(34-43)48-8-2-5-11-54(48)64-56)60-59(45)62-61(66-60)41-23-17-38(18-24-41)44-27-32-58-52(35-44)49-9-3-6-12-57(49)65-58/h1-35H
InChIKeySBBCAHLZSQTKAB-UHFFFAOYSA-N
MW878.09 g/mol
LogP18.47
Rot. Bonds6

About 4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole

4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole (PubChem CID 121425781) has the molecular formula C61H35NO2S2 and a molecular weight of 878.09 g/mol. Its IUPAC name is 4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole
PubChem CID121425781
Molecular FormulaC61H35NO2S2
Molecular Weight878.09 g/mol
Exact Mass877.21
IUPAC Name4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole
SMILESc1ccc2c(c1)oc1ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)c5sc(-c6ccc(-c7ccc8sc9ccccc9c8c7)cc6)nc45)cc3)cc12
InChIInChI=1S/C61H35NO2S2/c1-4-10-53-47(7-1)50-33-42(25-30-55(50)63-53)36-13-19-39(20-14-36)45-28-29-46(40-21-15-37(16-22-40)43-26-31-56-51(34-43)48-8-2-5-11-54(48)64-56)60-59(45)62-61(66-60)41-23-17-38(18-24-41)44-27-32-58-52(35-44)49-9-3-6-12-57(49)65-58/h1-35H
InChIKeySBBCAHLZSQTKAB-UHFFFAOYSA-N
XLogP18.47
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.09
LogP ≤ 518.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline
CID 121425802
2-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)dibenzofuran
CID 137466525
2-[3-[3-[3-[3-[3-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]dibenzofuran
CID 90265513
2-dibenzofuran-2-yl-4,7-bis[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole;2-dibenzofuran-4-yl-4,7-bis[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole;2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole
CID 162043532
4,7-bis(4-dibenzofuran-2-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425797
2-dibenzofuran-2-yl-6-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)pyridine
CID 137466524
4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole
CID 121425788
4-dibenzofuran-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline;4-dibenzothiophen-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline
CID 157275659
7-dibenzothiophen-2-yl-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaene
CID 153303323
2-dibenzofuran-2-yl-4-(10-dibenzothiophen-2-yltriphenylen-2-yl)-6-phenyl-1,3,5-triazine
CID 169294112
2-dibenzothiophen-2-yl-4-phenyl-6-(8-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 171597424
2-dibenzofuran-2-yl-6-(8-phenyldibenzothiophen-2-yl)pyridine
CID 170670772

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole?
The IUPAC name of 4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole (CID 121425781) is 4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole?
The canonical SMILES for 4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole is c1ccc2c(c1)oc1ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)c5sc(-c6ccc(-c7ccc8sc9ccccc9c8c7)cc6)nc45)cc3)cc12.
What is the InChIKey of 4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole?
The InChIKey is SBBCAHLZSQTKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35NO2S2/c1-4-10-53-47(7-1)50-33-42(25-30-55(50)63-53)36-13-19-39(20-14-36)45-28-29-46(40-21-15-37(16-22-40)43-26-31-56-51(34-43)48-8-2-5-11-54(48)64-56)60-59(45)62-61(66-60)41-23-17-38(18-24-41)44-27-32-58-52(35-44)49-9-3-6-12-57(49)65-58/h1-35H.
What are the key properties of 4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole?
4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole has a molecular weight of 878.09 g/mol, XLogP of 18.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 121425781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).