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

C50H29N3O2S — CID 121425702

IUPAC4,7-di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4nc5c(-c6cccc7c6oc6ccccc67)ccc(-c6cccc7c6oc6ccccc67)c5s4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C50H29N3O2S/c1-2-12-32(13-3-1)53-42-21-7-6-20-41(42)51-49(53)30-24-26-31(27-25-30)50-52-45-35(38-18-10-16-36-33-14-4-8-22-43(33)54-46(36)38)28-29-40(48(45)56-50)39-19-11-17-37-34-15-5-9-23-44(34)55-47(37)39/h1-29H
InChIKeyAGCKLAJEMIJTKB-UHFFFAOYSA-N
MW735.87 g/mol
LogP14.10
Rot. Bonds5

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

4,7-di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 121425702) has the molecular formula C50H29N3O2S and a molecular weight of 735.87 g/mol. Its IUPAC name is 4,7-di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
PubChem CID121425702
Molecular FormulaC50H29N3O2S
Molecular Weight735.87 g/mol
Exact Mass735.20
IUPAC Name4,7-di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4nc5c(-c6cccc7c6oc6ccccc67)ccc(-c6cccc7c6oc6ccccc67)c5s4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C50H29N3O2S/c1-2-12-32(13-3-1)53-42-21-7-6-20-41(42)51-49(53)30-24-26-31(27-25-30)50-52-45-35(38-18-10-16-36-33-14-4-8-22-43(33)54-46(36)38)28-29-40(48(45)56-50)39-19-11-17-37-34-15-5-9-23-44(34)55-47(37)39/h1-29H
InChIKeyAGCKLAJEMIJTKB-UHFFFAOYSA-N
XLogP14.10
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.87
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,7-di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 4,7-di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (CID 121425702) is 4,7-di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 4,7-di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 4,7-di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is c1ccc(-n2c(-c3ccc(-c4nc5c(-c6cccc7c6oc6ccccc67)ccc(-c6cccc7c6oc6ccccc67)c5s4)cc3)nc3ccccc32)cc1.
What is the InChIKey of 4,7-di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The InChIKey is AGCKLAJEMIJTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O2S/c1-2-12-32(13-3-1)53-42-21-7-6-20-41(42)51-49(53)30-24-26-31(27-25-30)50-52-45-35(38-18-10-16-36-33-14-4-8-22-43(33)54-46(36)38)28-29-40(48(45)56-50)39-19-11-17-37-34-15-5-9-23-44(34)55-47(37)39/h1-29H.
What are the key properties of 4,7-di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
4,7-di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 735.87 g/mol, XLogP of 14.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 121425702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).