4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole

C62H37N3O2S — CID 121425780

IUPAC4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4nc5c(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)ccc(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)c5s4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C62H37N3O2S/c1-2-12-44(13-3-1)65-54-21-7-6-20-53(54)63-61(65)42-32-34-43(35-33-42)62-64-57-45(38-24-26-39(27-25-38)46-16-10-18-51-49-14-4-8-22-55(49)66-58(46)51)36-37-48(60(57)68-62)41-30-28-40(29-31-41)47-17-11-19-52-50-15-5-9-23-56(50)67-59(47)52/h1-37H
InChIKeyUFXWDIJKPZNKBQ-UHFFFAOYSA-N
MW888.06 g/mol
LogP17.44
Rot. Bonds7

About 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole

4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 121425780) has the molecular formula C62H37N3O2S and a molecular weight of 888.06 g/mol. Its IUPAC name is 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
PubChem CID121425780
Molecular FormulaC62H37N3O2S
Molecular Weight888.06 g/mol
Exact Mass887.26
IUPAC Name4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4nc5c(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)ccc(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)c5s4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C62H37N3O2S/c1-2-12-44(13-3-1)65-54-21-7-6-20-53(54)63-61(65)42-32-34-43(35-33-42)62-64-57-45(38-24-26-39(27-25-38)46-16-10-18-51-49-14-4-8-22-55(49)66-58(46)51)36-37-48(60(57)68-62)41-30-28-40(29-31-41)47-17-11-19-52-50-15-5-9-23-56(50)67-59(47)52/h1-37H
InChIKeyUFXWDIJKPZNKBQ-UHFFFAOYSA-N
XLogP17.44
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.06
LogP ≤ 517.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 157388239
CID 157388239
CID 159393370
CID 159393370
12-[4,6-Bis(6-fluorodibenzofuran-4-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 163659390
1-(1-Benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium
CID 169300939
Trimethyl-[4-[3-methyl-2-[7-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-[1]benzothiolo[2,3-f][1]benzofuran-8-yl]benzimidazol-3-ium-1-yl]-3,5-di(propan-2-yl)phenyl]silane
CID 172126815
4-Methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-8-phenyl-2-(trifluoromethyl)-[1]benzofuro[3,2-e][1,3]benzothiazole
CID 172136336
8-Methyl-9-[1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g][1,3]benzothiazole
CID 172136353
16-Fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086031
1-Dibenzothiophen-2-yl-2-[8-(3,5-difluorophenyl)dibenzofuran-4-yl]benzimidazole
CID 156657230
2-Dibenzofuran-4-yl-1-(2,5-diphenylphenyl)-7-fluorobenzimidazole
CID 156657564
1-Dibenzothiophen-2-yl-2-(6-fluoro-8-phenyldibenzofuran-4-yl)benzimidazole
CID 156657803
1-Dibenzothiophen-2-yl-2-[7-(3-fluorophenyl)dibenzofuran-2-yl]benzimidazole
CID 156659802

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (CID 121425780) is 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is c1ccc(-n2c(-c3ccc(-c4nc5c(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)ccc(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)c5s4)cc3)nc3ccccc32)cc1.
What is the InChIKey of 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The InChIKey is UFXWDIJKPZNKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N3O2S/c1-2-12-44(13-3-1)65-54-21-7-6-20-53(54)63-61(65)42-32-34-43(35-33-42)62-64-57-45(38-24-26-39(27-25-38)46-16-10-18-51-49-14-4-8-22-55(49)66-58(46)51)36-37-48(60(57)68-62)41-30-28-40(29-31-41)47-17-11-19-52-50-15-5-9-23-56(50)67-59(47)52/h1-37H.
What are the key properties of 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 888.06 g/mol, XLogP of 17.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 121425780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).