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

C45H27N5OS — CID 121425843

IUPAC2-dibenzofuran-4-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)c4sc(-c5cccc6c5oc5ccccc56)nc34)nc3ccccc32)cc1
InChIInChI=1S/C45H27N5OS/c1-3-14-28(15-4-1)49-37-23-10-8-21-35(37)46-43(49)32-26-27-34(44-47-36-22-9-11-24-38(36)50(44)29-16-5-2-6-17-29)42-40(32)48-45(52-42)33-20-13-19-31-30-18-7-12-25-39(30)51-41(31)33/h1-27H
InChIKeyUQIFARYIBBEVPB-UHFFFAOYSA-N
MW685.81 g/mol
LogP11.87
Rot. Bonds5

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

2-dibenzofuran-4-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole (PubChem CID 121425843) has the molecular formula C45H27N5OS and a molecular weight of 685.81 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole
PubChem CID121425843
Molecular FormulaC45H27N5OS
Molecular Weight685.81 g/mol
Exact Mass685.19
IUPAC Name2-dibenzofuran-4-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)c4sc(-c5cccc6c5oc5ccccc56)nc34)nc3ccccc32)cc1
InChIInChI=1S/C45H27N5OS/c1-3-14-28(15-4-1)49-37-23-10-8-21-35(37)46-43(49)32-26-27-34(44-47-36-22-9-11-24-38(36)50(44)29-16-5-2-6-17-29)42-40(32)48-45(52-42)33-20-13-19-31-30-18-7-12-25-39(30)51-41(31)33/h1-27H
InChIKeyUQIFARYIBBEVPB-UHFFFAOYSA-N
XLogP11.87
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 511.87
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(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-dibenzofuran-4-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole (CID 121425843) is 2-dibenzofuran-4-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-dibenzofuran-4-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-dibenzofuran-4-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole is c1ccc(-n2c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)c4sc(-c5cccc6c5oc5ccccc56)nc34)nc3ccccc32)cc1.
What is the InChIKey of 2-dibenzofuran-4-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole?
The InChIKey is UQIFARYIBBEVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5OS/c1-3-14-28(15-4-1)49-37-23-10-8-21-35(37)46-43(49)32-26-27-34(44-47-36-22-9-11-24-38(36)50(44)29-16-5-2-6-17-29)42-40(32)48-45(52-42)33-20-13-19-31-30-18-7-12-25-39(30)51-41(31)33/h1-27H.
What are the key properties of 2-dibenzofuran-4-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole?
2-dibenzofuran-4-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole has a molecular weight of 685.81 g/mol, XLogP of 11.87, 5 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(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 121425843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).