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

C55H31NO2S2 — CID 121425788

IUPAC4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole
SMILESc1ccc2c(c1)oc1c(-c3ccc(-c4ccc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5sc(-c6cccc7c6sc6ccccc67)nc45)cc3)cccc12
InChIInChI=1S/C55H31NO2S2/c1-4-19-47-40(10-1)43-15-7-13-37(51(43)57-47)33-24-22-32(23-25-33)36-30-31-39(35-28-26-34(27-29-35)38-14-8-16-44-41-11-2-5-20-48(41)58-52(38)44)54-50(36)56-55(60-54)46-18-9-17-45-42-12-3-6-21-49(42)59-53(45)46/h1-31H
InChIKeyIBWNNOLLSJSUAR-UHFFFAOYSA-N
MW801.99 g/mol
LogP16.80
Rot. Bonds5

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

4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole (PubChem CID 121425788) has the molecular formula C55H31NO2S2 and a molecular weight of 801.99 g/mol. Its IUPAC name is 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole
PubChem CID121425788
Molecular FormulaC55H31NO2S2
Molecular Weight801.99 g/mol
Exact Mass801.18
IUPAC Name4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole
SMILESc1ccc2c(c1)oc1c(-c3ccc(-c4ccc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5sc(-c6cccc7c6sc6ccccc67)nc45)cc3)cccc12
InChIInChI=1S/C55H31NO2S2/c1-4-19-47-40(10-1)43-15-7-13-37(51(43)57-47)33-24-22-32(23-25-33)36-30-31-39(35-28-26-34(27-29-35)38-14-8-16-44-41-11-2-5-20-48(41)58-52(38)44)54-50(36)56-55(60-54)46-18-9-17-45-42-12-3-6-21-49(42)59-53(45)46/h1-31H
InChIKeyIBWNNOLLSJSUAR-UHFFFAOYSA-N
XLogP16.80
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.99
LogP ≤ 516.80
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-[2-dibenzofuran-4-yl-7-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-4-yl]-N,N-diphenylaniline
CID 121425685
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
2-(4-dibenzofuran-4-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazine
CID 130288940
2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 163799019
4-(14-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzofuran;2-(6-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzothiophene;2-(6-dibenzothiophen-4-yltetraphenylen-2-yl)dibenzothiophene
CID 160970567
2-(4-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(2-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 165160132
4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran
CID 59133493
4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole
CID 121425781
2-dibenzofuran-4-yl-4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazine
CID 155077964
2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-6-methyl-1,3,5-triazine
CID 155603268
4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole
CID 121425689

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole?
The IUPAC name of 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole (CID 121425788) is 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole.
What is the SMILES notation for 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole?
The canonical SMILES for 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole is c1ccc2c(c1)oc1c(-c3ccc(-c4ccc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5sc(-c6cccc7c6sc6ccccc67)nc45)cc3)cccc12.
What is the InChIKey of 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole?
The InChIKey is IBWNNOLLSJSUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31NO2S2/c1-4-19-47-40(10-1)43-15-7-13-37(51(43)57-47)33-24-22-32(23-25-33)36-30-31-39(35-28-26-34(27-29-35)38-14-8-16-44-41-11-2-5-20-48(41)58-52(38)44)54-50(36)56-55(60-54)46-18-9-17-45-42-12-3-6-21-49(42)59-53(45)46/h1-31H.
What are the key properties of 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole?
4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole has a molecular weight of 801.99 g/mol, XLogP of 16.80, 5 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-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole is sourced from PubChem (CID 121425788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).