4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline

C54H32N8OS — CID 123167562

About 4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline

4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline (PubChem CID 123167562) has the molecular formula C54H32N8OS and a molecular weight of 840.97 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline.

Molecular Properties

• Compound Name: 4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline
• PubChem CID: 123167562
• Molecular Formula: C54H32N8OS
• Molecular Weight: 840.97 g/mol
• Exact Mass: 840.24
• IUPAC Name: 4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline
• SMILES: c1ccc2[nH]c(-c3c(-c4coc5ccccc45)c(-c4csc5ccccc45)c(-c4n[nH]c5ccccc45)c4c(-c5nc6ccccc6[nH]5)c(-c5n[nH]c6ccccc56)cnc34)cc2c1
• InChI: InChI=1S/C54H32N8OS/c1-6-18-37-29(13-1)25-42(56-37)48-45(35-27-63-43-23-11-4-14-30(35)43)46(36-28-64-44-24-12-5-15-31(36)44)49(52-33-17-3-8-20-39(33)60-62-52)50-47(54-57-40-21-9-10-22-41(40)58-54)34(26-55-53(48)50)51-32-16-2-7-19-38(32)59-61-51/h1-28,56H,(H,57,58)(H,59,61)(H,60,62)
• InChIKey: BVAXTOUFLZHJCA-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 127.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.97
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline?

The IUPAC name of 4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline (CID 123167562) is 4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline.

What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline?

The canonical SMILES for 4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline is c1ccc2[nH]c(-c3c(-c4coc5ccccc45)c(-c4csc5ccccc45)c(-c4n[nH]c5ccccc45)c4c(-c5nc6ccccc6[nH]5)c(-c5n[nH]c6ccccc56)cnc34)cc2c1.

What is the InChIKey of 4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline?

The InChIKey is BVAXTOUFLZHJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N8OS/c1-6-18-37-29(13-1)25-42(56-37)48-45(35-27-63-43-23-11-4-14-30(35)43)46(36-28-64-44-24-12-5-15-31(36)44)49(52-33-17-3-8-20-39(33)60-62-52)50-47(54-57-40-21-9-10-22-41(40)58-54)34(26-55-53(48)50)51-32-16-2-7-19-38(32)59-61-51/h1-28,56H,(H,57,58)(H,59,61)(H,60,62).

What are the key properties of 4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline?

4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline has a molecular weight of 840.97 g/mol, XLogP of 14.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline is sourced from PubChem (CID 123167562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).