4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole

C45H27N7O2 — CID 141113478

IUPAC4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole
SMILESc1coc(-c2cc3c(-c4cc5ccccc5[nH]4)[nH]c(-c4cccc5[nH]nnc45)c3c(-c3nc4ccccc4[nH]3)c2-c2cccc3oc4ccccc4c23)c1
InChIInChI=1S/C45H27N7O2/c1-3-14-30-24(10-1)22-34(46-30)42-29-23-28(35-20-9-21-53-35)39(26-12-8-19-37-38(26)25-11-2-6-18-36(25)54-37)41(45-47-31-15-4-5-16-32(31)48-45)40(29)44(49-42)27-13-7-17-33-43(27)51-52-50-33/h1-23,46,49H,(H,47,48)(H,50,51,52)
InChIKeyCSLGRXJWWFLWMG-UHFFFAOYSA-N
MW697.76 g/mol
LogP11.62
Rot. Bonds5

About 4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole

4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole (PubChem CID 141113478) has the molecular formula C45H27N7O2 and a molecular weight of 697.76 g/mol. Its IUPAC name is 4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole.

Molecular Properties

Compound Name4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole
PubChem CID141113478
Molecular FormulaC45H27N7O2
Molecular Weight697.76 g/mol
Exact Mass697.22
IUPAC Name4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole
SMILESc1coc(-c2cc3c(-c4cc5ccccc5[nH]4)[nH]c(-c4cccc5[nH]nnc45)c3c(-c3nc4ccccc4[nH]3)c2-c2cccc3oc4ccccc4c23)c1
InChIInChI=1S/C45H27N7O2/c1-3-14-30-24(10-1)22-34(46-30)42-29-23-28(35-20-9-21-53-35)39(26-12-8-19-37-38(26)25-11-2-6-18-36(25)54-37)41(45-47-31-15-4-5-16-32(31)48-45)40(29)44(49-42)27-13-7-17-33-43(27)51-52-50-33/h1-23,46,49H,(H,47,48)(H,50,51,52)
InChIKeyCSLGRXJWWFLWMG-UHFFFAOYSA-N
XLogP11.62
TPSA128.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.76
LogP ≤ 511.62
H-Bond Donors ≤ 54
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
Indazole-benzimidazole, 25
CID 135928491
4-(4-tert-butyl-2-phenylphenyl)-2-dibenzofuran-4-yl-6-fluoro-1H-benzimidazole
CID 167356377
4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde
CID 46214704
1-Dibenzofuran-2-yl-2-[3-(1-dibenzofuran-2-ylbenzimidazol-2-yl)phenyl]benzimidazole
CID 58037471
9-[8-[2-[3-[1-(8-Carbazol-9-yldibenzofuran-2-yl)benzimidazol-2-yl]phenyl]benzimidazol-1-yl]dibenzofuran-2-yl]carbazole
CID 58037486
1-(1,3-Dicyclohexyldibenzofuran-2-yl)-2-phenylbenzimidazole;iridium
CID 58400902
4,12-bis[3-[8-(1H-benzimidazol-2-yl)dibenzofuran-2-yl]carbazol-9-yl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58501557
1-[8-(2-phenylbenzimidazol-1-yl)dibenzofuran-2-yl]-9H-carbazole
CID 66636022
2-[8-(2-phenylbenzimidazol-1-yl)dibenzofuran-1-yl]-9H-carbazole
CID 66636023
2-[8-(benzimidazol-1-yl)dibenzofuran-1-yl]-9H-carbazole
CID 66636085
3-dibenzofuran-4-yl-9-[4-(4-phenyl-1H-benzimidazol-2-yl)phenyl]carbazole
CID 66692481

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole?
The IUPAC name of 4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole (CID 141113478) is 4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole.
What is the SMILES notation for 4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole?
The canonical SMILES for 4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole is c1coc(-c2cc3c(-c4cc5ccccc5[nH]4)[nH]c(-c4cccc5[nH]nnc45)c3c(-c3nc4ccccc4[nH]3)c2-c2cccc3oc4ccccc4c23)c1.
What is the InChIKey of 4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole?
The InChIKey is CSLGRXJWWFLWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N7O2/c1-3-14-30-24(10-1)22-34(46-30)42-29-23-28(35-20-9-21-53-35)39(26-12-8-19-37-38(26)25-11-2-6-18-36(25)54-37)41(45-47-31-15-4-5-16-32(31)48-45)40(29)44(49-42)27-13-7-17-33-43(27)51-52-50-33/h1-23,46,49H,(H,47,48)(H,50,51,52).
What are the key properties of 4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole?
4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole has a molecular weight of 697.76 g/mol, XLogP of 11.62, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1H-benzimidazol-2-yl)-6-dibenzofuran-1-yl-5-(furan-2-yl)-3-(1H-indol-2-yl)-2H-isoindol-1-yl]-1H-benzotriazole is sourced from PubChem (CID 141113478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).