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

C57H35N5OS — CID 121425853

IUPAC2-dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)c5sc(-c6ccc7oc8ccccc8c7c6)nc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C57H35N5OS/c1-3-13-41(14-4-1)61-49-20-10-8-18-47(49)58-55(61)38-27-23-36(24-28-38)43-32-33-44(54-53(43)60-57(64-54)40-31-34-52-46(35-40)45-17-7-12-22-51(45)63-52)37-25-29-39(30-26-37)56-59-48-19-9-11-21-50(48)62(56)42-15-5-2-6-16-42/h1-35H
InChIKeyIQYVFAFDWKPXAD-UHFFFAOYSA-N
MW838.01 g/mol
LogP15.21
Rot. Bonds7

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

2-dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 121425853) has the molecular formula C57H35N5OS and a molecular weight of 838.01 g/mol. Its IUPAC name is 2-dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
PubChem CID121425853
Molecular FormulaC57H35N5OS
Molecular Weight838.01 g/mol
Exact Mass837.26
IUPAC Name2-dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)c5sc(-c6ccc7oc8ccccc8c7c6)nc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C57H35N5OS/c1-3-13-41(14-4-1)61-49-20-10-8-18-47(49)58-55(61)38-27-23-36(24-28-38)43-32-33-44(54-53(43)60-57(64-54)40-31-34-52-46(35-40)45-17-7-12-22-51(45)63-52)37-25-29-39(30-26-37)56-59-48-19-9-11-21-50(48)62(56)42-15-5-2-6-16-42/h1-35H
InChIKeyIQYVFAFDWKPXAD-UHFFFAOYSA-N
XLogP15.21
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.01
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (CID 121425853) is 2-dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is c1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)c5sc(-c6ccc7oc8ccccc8c7c6)nc45)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The InChIKey is IQYVFAFDWKPXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5OS/c1-3-13-41(14-4-1)61-49-20-10-8-18-47(49)58-55(61)38-27-23-36(24-28-38)43-32-33-44(54-53(43)60-57(64-54)40-31-34-52-46(35-40)45-17-7-12-22-51(45)63-52)37-25-29-39(30-26-37)56-59-48-19-9-11-21-50(48)62(56)42-15-5-2-6-16-42/h1-35H.
What are the key properties of 2-dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
2-dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 838.01 g/mol, XLogP of 15.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 121425853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).