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

C57H35N5OS — CID 121425854

IUPAC2-dibenzofuran-4-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)c5sc(-c6cccc7c6oc6ccccc67)nc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C57H35N5OS/c1-3-14-40(15-4-1)61-49-23-10-8-21-47(49)58-55(61)38-30-26-36(27-31-38)42-34-35-43(54-52(42)60-57(64-54)46-20-13-19-45-44-18-7-12-25-51(44)63-53(45)46)37-28-32-39(33-29-37)56-59-48-22-9-11-24-50(48)62(56)41-16-5-2-6-17-41/h1-35H
InChIKeyLODUYLLHGUHPRH-UHFFFAOYSA-N
MW838.01 g/mol
LogP15.21
Rot. Bonds7

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

2-dibenzofuran-4-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 121425854) has the molecular formula C57H35N5OS and a molecular weight of 838.01 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
PubChem CID121425854
Molecular FormulaC57H35N5OS
Molecular Weight838.01 g/mol
Exact Mass837.26
IUPAC Name2-dibenzofuran-4-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)c5sc(-c6cccc7c6oc6ccccc67)nc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C57H35N5OS/c1-3-14-40(15-4-1)61-49-23-10-8-21-47(49)58-55(61)38-30-26-36(27-31-38)42-34-35-43(54-52(42)60-57(64-54)46-20-13-19-45-44-18-7-12-25-51(44)63-53(45)46)37-28-32-39(33-29-37)56-59-48-22-9-11-24-50(48)62(56)41-16-5-2-6-17-41/h1-35H
InChIKeyLODUYLLHGUHPRH-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-4-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-dibenzofuran-4-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (CID 121425854) is 2-dibenzofuran-4-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-dibenzofuran-4-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-dibenzofuran-4-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is c1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)c5sc(-c6cccc7c6oc6ccccc67)nc45)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-dibenzofuran-4-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The InChIKey is LODUYLLHGUHPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5OS/c1-3-14-40(15-4-1)61-49-23-10-8-21-47(49)58-55(61)38-30-26-36(27-31-38)42-34-35-43(54-52(42)60-57(64-54)46-20-13-19-45-44-18-7-12-25-51(44)63-53(45)46)37-28-32-39(33-29-37)56-59-48-22-9-11-24-50(48)62(56)41-16-5-2-6-17-41/h1-35H.
What are the key properties of 2-dibenzofuran-4-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
2-dibenzofuran-4-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-4-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 121425854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).