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

C45H27N5OS — CID 121425841

IUPAC2-dibenzofuran-2-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)c4sc(-c5ccc6oc7ccccc7c6c5)nc34)nc3ccccc32)cc1
InChIInChI=1S/C45H27N5OS/c1-3-13-29(14-4-1)49-37-20-10-8-18-35(37)46-43(49)32-24-25-33(44-47-36-19-9-11-21-38(36)50(44)30-15-5-2-6-16-30)42-41(32)48-45(52-42)28-23-26-40-34(27-28)31-17-7-12-22-39(31)51-40/h1-27H
InChIKeyIQWAERISWZPXPZ-UHFFFAOYSA-N
MW685.81 g/mol
LogP11.87
Rot. Bonds5

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

2-dibenzofuran-2-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole (PubChem CID 121425841) has the molecular formula C45H27N5OS and a molecular weight of 685.81 g/mol. Its IUPAC name is 2-dibenzofuran-2-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-dibenzofuran-2-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole
PubChem CID121425841
Molecular FormulaC45H27N5OS
Molecular Weight685.81 g/mol
Exact Mass685.19
IUPAC Name2-dibenzofuran-2-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)c4sc(-c5ccc6oc7ccccc7c6c5)nc34)nc3ccccc32)cc1
InChIInChI=1S/C45H27N5OS/c1-3-13-29(14-4-1)49-37-20-10-8-18-35(37)46-43(49)32-24-25-33(44-47-36-19-9-11-21-38(36)50(44)30-15-5-2-6-16-30)42-41(32)48-45(52-42)28-23-26-40-34(27-28)31-17-7-12-22-39(31)51-40/h1-27H
InChIKeyIQWAERISWZPXPZ-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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Related Compounds

CID 159393370
CID 159393370
18-[1-[2,6-Di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-17-methyl-4-(trifluoromethyl)-20-oxa-5-thia-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene
CID 172126988
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
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
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
2-[7-(8-Fluorodibenzofuran-3-yl)dibenzothiophen-4-yl]-1-(2-phenylphenyl)benzimidazole
CID 156660111
1-Dibenzofuran-4-yl-2-(7-fluoro-1-methyldibenzothiophen-4-yl)benzimidazole
CID 156660303
8-(1-Dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine
CID 156671031
2-(6-Fluoro-8-phenyldibenzofuran-4-yl)-1-(1-phenyldibenzothiophen-2-yl)benzimidazole
CID 167355382
1-Dibenzofuran-4-yl-2-[1-(4-fluorophenyl)dibenzothiophen-4-yl]benzimidazole
CID 171435798

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-2-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-dibenzofuran-2-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole (CID 121425841) is 2-dibenzofuran-2-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-dibenzofuran-2-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-dibenzofuran-2-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole is c1ccc(-n2c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)c4sc(-c5ccc6oc7ccccc7c6c5)nc34)nc3ccccc32)cc1.
What is the InChIKey of 2-dibenzofuran-2-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole?
The InChIKey is IQWAERISWZPXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5OS/c1-3-13-29(14-4-1)49-37-20-10-8-18-35(37)46-43(49)32-24-25-33(44-47-36-19-9-11-21-38(36)50(44)30-15-5-2-6-16-30)42-41(32)48-45(52-42)28-23-26-40-34(27-28)31-17-7-12-22-39(31)51-40/h1-27H.
What are the key properties of 2-dibenzofuran-2-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole?
2-dibenzofuran-2-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-2-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 121425841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).