2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole

C46H28N2OS3 — CID 141266081

IUPAC2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole
SMILESC1=CC(c2c(-c3nc4ccccc4[nH]3)cc(-c3cc4ccccc4o3)c(-c3cc4ccccc4s3)c2-c2cc3ccccc3s2)Sc2ccccc21
InChIInChI=1S/C46H28N2OS3/c1-7-17-35-28(12-1)23-36(49-35)31-26-32(46-47-33-15-5-6-16-34(33)48-46)44(40-22-21-27-11-2-8-18-37(27)50-40)45(42-25-30-14-4-10-20-39(30)52-42)43(31)41-24-29-13-3-9-19-38(29)51-41/h1-26,40H,(H,47,48)
InChIKeyPJIXMSAYDXEZNI-UHFFFAOYSA-N
MW720.94 g/mol
LogP14.27
Rot. Bonds5

About 2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole

2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole (PubChem CID 141266081) has the molecular formula C46H28N2OS3 and a molecular weight of 720.94 g/mol. Its IUPAC name is 2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole
PubChem CID141266081
Molecular FormulaC46H28N2OS3
Molecular Weight720.94 g/mol
Exact Mass720.14
IUPAC Name2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole
SMILESC1=CC(c2c(-c3nc4ccccc4[nH]3)cc(-c3cc4ccccc4o3)c(-c3cc4ccccc4s3)c2-c2cc3ccccc3s2)Sc2ccccc21
InChIInChI=1S/C46H28N2OS3/c1-7-17-35-28(12-1)23-36(49-35)31-26-32(46-47-33-15-5-6-16-34(33)48-46)44(40-22-21-27-11-2-8-18-37(27)50-40)45(42-25-30-14-4-10-20-39(30)52-42)43(31)41-24-29-13-3-9-19-38(29)51-41/h1-26,40H,(H,47,48)
InChIKeyPJIXMSAYDXEZNI-UHFFFAOYSA-N
XLogP14.27
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 514.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[5-(1H-benzimidazol-2-yl)benzofuran-2-yl]phenyl]-1H-benzimidazole
CID 25139629
2-[2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-yl]-1H-benzimidazole
CID 139220492
2-[3-[2-(4-methylphenyl)ethynyl]-2-phenyl-1-benzofuran-5-yl]-1H-benzimidazole
CID 139220493
1-Dibenzothiophen-2-yl-2-[8-(3,5-difluorophenyl)dibenzofuran-4-yl]benzimidazole
CID 156657230
3-(8-Fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole
CID 156657679
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
3-Dibenzofuran-4-yl-2-(1-fluorodibenzothiophen-4-yl)benzo[f]benzimidazole
CID 156660491
2-Dibenzothiophen-4-yl-3-(8-fluorodibenzofuran-4-yl)benzo[f]benzimidazole
CID 167355045
2-(6-Fluoro-8-phenyldibenzofuran-4-yl)-1-(1-phenyldibenzothiophen-2-yl)benzimidazole
CID 167355382

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole?
The IUPAC name of 2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole (CID 141266081) is 2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole is C1=CC(c2c(-c3nc4ccccc4[nH]3)cc(-c3cc4ccccc4o3)c(-c3cc4ccccc4s3)c2-c2cc3ccccc3s2)Sc2ccccc21.
What is the InChIKey of 2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole?
The InChIKey is PJIXMSAYDXEZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2OS3/c1-7-17-35-28(12-1)23-36(49-35)31-26-32(46-47-33-15-5-6-16-34(33)48-46)44(40-22-21-27-11-2-8-18-37(27)50-40)45(42-25-30-14-4-10-20-39(30)52-42)43(31)41-24-29-13-3-9-19-38(29)51-41/h1-26,40H,(H,47,48).
What are the key properties of 2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole?
2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole has a molecular weight of 720.94 g/mol, XLogP of 14.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzofuran-2-yl)-3,4-bis(1-benzothiophen-2-yl)-2-(2H-thiochromen-2-yl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 141266081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).