2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole

C45H28N12OS — CID 141279409

IUPAC2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole
SMILESc1ccc2[nH]c(C3=C(c4cc5ccccc5s4)C(c4cc5ccccc5o4)C(c4cnccn4)(c4nc5ccccc5[nH]4)C(c4ccnnn4)=C3c3nn[nH]n3)cc2c1
InChIInChI=1S/C45H28N12OS/c1-4-12-28-25(9-1)21-32(49-28)38-39(36-23-27-11-3-8-16-35(27)59-36)42(34-22-26-10-2-7-15-33(26)58-34)45(37-24-46-19-20-47-37,44-50-29-13-5-6-14-30(29)51-44)41(31-17-18-48-55-52-31)40(38)43-53-56-57-54-43/h1-24,42,49H,(H,50,51)(H,53,54,56,57)
InChIKeyAPOKNAMKRMGWNF-UHFFFAOYSA-N
MW784.87 g/mol
LogP8.80
Rot. Bonds7

About 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole

2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole (PubChem CID 141279409) has the molecular formula C45H28N12OS and a molecular weight of 784.87 g/mol. Its IUPAC name is 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole
PubChem CID141279409
Molecular FormulaC45H28N12OS
Molecular Weight784.87 g/mol
Exact Mass784.22
IUPAC Name2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole
SMILESc1ccc2[nH]c(C3=C(c4cc5ccccc5s4)C(c4cc5ccccc5o4)C(c4cnccn4)(c4nc5ccccc5[nH]4)C(c4ccnnn4)=C3c3nn[nH]n3)cc2c1
InChIInChI=1S/C45H28N12OS/c1-4-12-28-25(9-1)21-32(49-28)38-39(36-23-27-11-3-8-16-35(27)59-36)42(34-22-26-10-2-7-15-33(26)58-34)45(37-24-46-19-20-47-37,44-50-29-13-5-6-14-30(29)51-44)41(31-17-18-48-55-52-31)40(38)43-53-56-57-54-43/h1-24,42,49H,(H,50,51)(H,53,54,56,57)
InChIKeyAPOKNAMKRMGWNF-UHFFFAOYSA-N
XLogP8.80
TPSA176.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.87
LogP ≤ 58.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole with MolForge

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Related Compounds

1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
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5-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-1-(7H-purin-2-yl)-4-(1H-pyrazol-3-yl)-9H-carbazole
CID 140969703
2-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(2H-tetrazol-5-yl)piperidin-3-yl]-1H-benzimidazole
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1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine
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3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole
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1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole
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2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-pyrazin-2-yl-1,3-benzothiazole
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2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole
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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole?
The IUPAC name of 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole (CID 141279409) is 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole is c1ccc2[nH]c(C3=C(c4cc5ccccc5s4)C(c4cc5ccccc5o4)C(c4cnccn4)(c4nc5ccccc5[nH]4)C(c4ccnnn4)=C3c3nn[nH]n3)cc2c1.
What is the InChIKey of 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole?
The InChIKey is APOKNAMKRMGWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N12OS/c1-4-12-28-25(9-1)21-32(49-28)38-39(36-23-27-11-3-8-16-35(27)59-36)42(34-22-26-10-2-7-15-33(26)58-34)45(37-24-46-19-20-47-37,44-50-29-13-5-6-14-30(29)51-44)41(31-17-18-48-55-52-31)40(38)43-53-56-57-54-43/h1-24,42,49H,(H,50,51)(H,53,54,56,57).
What are the key properties of 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole?
2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole has a molecular weight of 784.87 g/mol, XLogP of 8.80, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-1-pyrazin-2-yl-3-(2H-tetrazol-5-yl)-2-(triazin-4-yl)cyclohexa-2,4-dien-1-yl]-1H-benzimidazole is sourced from PubChem (CID 141279409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).