6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole

C45H27N7OS — CID 141149983

IUPAC6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole
SMILESc1ccc2[nH]c(-n3nnc4c(-c5n[nH]c6ccccc56)c(-c5cc6ccccc6s5)c(-c5cc6ccccc6o5)c(-c5[nH]cc6ccccc56)c43)cc2c1
InChIInChI=1S/C45H27N7OS/c1-5-15-29-28(14-1)24-46-42(29)41-38(34-21-26-12-3-9-19-33(26)53-34)39(36-22-27-13-4-10-20-35(27)54-36)40(43-30-16-6-8-18-32(30)48-49-43)44-45(41)52(51-50-44)37-23-25-11-2-7-17-31(25)47-37/h1-24,46-47H,(H,48,49)
InChIKeyROAJRBVBXUEXRN-UHFFFAOYSA-N
MW713.83 g/mol
LogP11.89
Rot. Bonds5

About 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole

6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole (PubChem CID 141149983) has the molecular formula C45H27N7OS and a molecular weight of 713.83 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole
PubChem CID141149983
Molecular FormulaC45H27N7OS
Molecular Weight713.83 g/mol
Exact Mass713.20
IUPAC Name6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole
SMILESc1ccc2[nH]c(-n3nnc4c(-c5n[nH]c6ccccc56)c(-c5cc6ccccc6s5)c(-c5cc6ccccc6o5)c(-c5[nH]cc6ccccc56)c43)cc2c1
InChIInChI=1S/C45H27N7OS/c1-5-15-29-28(14-1)24-46-42(29)41-38(34-21-26-12-3-9-19-33(26)53-34)39(36-22-27-13-4-10-20-35(27)54-36)40(43-30-16-6-8-18-32(30)48-49-43)44-45(41)52(51-50-44)37-23-25-11-2-7-17-31(25)47-37/h1-24,46-47H,(H,48,49)
InChIKeyROAJRBVBXUEXRN-UHFFFAOYSA-N
XLogP11.89
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.83
LogP ≤ 511.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole with MolForge

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Related Compounds

1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
7-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-1H-benzimidazole
CID 91806154
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
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-[3-(1-benzofuran-2-yl)-2-(2-benzofuran-1-yl)-5-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole
CID 141002671
2-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-1,3-benzothiazole
CID 141018503
1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole
CID 141019378
6-(1-benzofuran-2-yl)-5-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)indazole
CID 141039510
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
CID 141041363
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
CID 141050937
7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole
CID 141050966
2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-ylphenyl]-1H-benzimidazole
CID 141050991

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole?
The IUPAC name of 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole (CID 141149983) is 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole?
The canonical SMILES for 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole is c1ccc2[nH]c(-n3nnc4c(-c5n[nH]c6ccccc56)c(-c5cc6ccccc6s5)c(-c5cc6ccccc6o5)c(-c5[nH]cc6ccccc56)c43)cc2c1.
What is the InChIKey of 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole?
The InChIKey is ROAJRBVBXUEXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N7OS/c1-5-15-29-28(14-1)24-46-42(29)41-38(34-21-26-12-3-9-19-33(26)53-34)39(36-22-27-13-4-10-20-35(27)54-36)40(43-30-16-6-8-18-32(30)48-49-43)44-45(41)52(51-50-44)37-23-25-11-2-7-17-31(25)47-37/h1-24,46-47H,(H,48,49).
What are the key properties of 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole?
6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole has a molecular weight of 713.83 g/mol, XLogP of 11.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole is sourced from PubChem (CID 141149983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).