2-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5-(tetrazin-5-yl)phenyl]-1H-benzimidazole

C46H27N9OS — CID 141274539

About 2-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5-(tetrazin-5-yl)phenyl]-1H-benzimidazole

2-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5-(tetrazin-5-yl)phenyl]-1H-benzimidazole (PubChem CID 141274539) has the molecular formula C46H27N9OS and a molecular weight of 753.85 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5-(tetrazin-5-yl)phenyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5-(tetrazin-5-yl)phenyl]-1H-benzimidazole
• PubChem CID: 141274539
• Molecular Formula: C46H27N9OS
• Molecular Weight: 753.85 g/mol
• Exact Mass: 753.21
• IUPAC Name: 2-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5-(tetrazin-5-yl)phenyl]-1H-benzimidazole
• SMILES: c1ccc2[nH]c(-c3c(-c4cnnnn4)c(-c4n[nH]c5ccccc45)c(-c4nc5ccccc5[nH]4)c(-c4cc5ccccc5o4)c3-c3cc4ccccc4s3)cc2c1
• InChI: InChI=1S/C46H27N9OS/c1-5-15-29-25(11-1)21-33(48-29)39-40(34-24-47-54-55-52-34)43(45-28-14-4-6-16-30(28)51-53-45)44(46-49-31-17-7-8-18-32(31)50-46)41(36-22-26-12-2-9-19-35(26)56-36)42(39)38-23-27-13-3-10-20-37(27)57-38/h1-24,48H,(H,49,50)(H,51,53)
• InChIKey: BIGQRGBRHGMFCC-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 137.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.85
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5-(tetrazin-5-yl)phenyl]-1H-benzimidazole?

The IUPAC name of 2-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5-(tetrazin-5-yl)phenyl]-1H-benzimidazole (CID 141274539) is 2-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5-(tetrazin-5-yl)phenyl]-1H-benzimidazole.

What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5-(tetrazin-5-yl)phenyl]-1H-benzimidazole?

The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5-(tetrazin-5-yl)phenyl]-1H-benzimidazole is c1ccc2[nH]c(-c3c(-c4cnnnn4)c(-c4n[nH]c5ccccc45)c(-c4nc5ccccc5[nH]4)c(-c4cc5ccccc5o4)c3-c3cc4ccccc4s3)cc2c1.

What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5-(tetrazin-5-yl)phenyl]-1H-benzimidazole?

The InChIKey is BIGQRGBRHGMFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N9OS/c1-5-15-29-25(11-1)21-33(48-29)39-40(34-24-47-54-55-52-34)43(45-28-14-4-6-16-30(28)51-53-45)44(46-49-31-17-7-8-18-32(31)50-46)41(36-22-26-12-2-9-19-35(26)56-36)42(39)38-23-27-13-3-10-20-37(27)57-38/h1-24,48H,(H,49,50)(H,51,53).

What are the key properties of 2-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5-(tetrazin-5-yl)phenyl]-1H-benzimidazole?

2-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5-(tetrazin-5-yl)phenyl]-1H-benzimidazole has a molecular weight of 753.85 g/mol, XLogP of 11.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5-(tetrazin-5-yl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 141274539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).