3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine

C49H30N4OS — CID 137123803

IUPAC3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine
SMILESc1ccc(/N=c2\[nH]c3ccccc3n2-c2cccc3oc4ccc(-c5ccc6sc7ccc(-n8c9ccccc9c9ccccc98)cc7c6c5)cc4c23)cc1
InChIInChI=1S/C49H30N4OS/c1-2-11-32(12-3-1)50-49-51-39-15-6-9-18-42(39)53(49)43-19-10-20-45-48(43)38-28-30(21-24-44(38)54-45)31-22-25-46-36(27-31)37-29-33(23-26-47(37)55-46)52-40-16-7-4-13-34(40)35-14-5-8-17-41(35)52/h1-29H,(H,50,51)
InChIKeyQMJQAYDTMDQYFP-UHFFFAOYSA-N
MW722.87 g/mol
LogP13.22
Rot. Bonds4

About 3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine

3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine (PubChem CID 137123803) has the molecular formula C49H30N4OS and a molecular weight of 722.87 g/mol. Its IUPAC name is 3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine.

Molecular Properties

Compound Name3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine
PubChem CID137123803
Molecular FormulaC49H30N4OS
Molecular Weight722.87 g/mol
Exact Mass722.21
IUPAC Name3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine
SMILESc1ccc(/N=c2\[nH]c3ccccc3n2-c2cccc3oc4ccc(-c5ccc6sc7ccc(-n8c9ccccc9c9ccccc98)cc7c6c5)cc4c23)cc1
InChIInChI=1S/C49H30N4OS/c1-2-11-32(12-3-1)50-49-51-39-15-6-9-18-42(39)53(49)43-19-10-20-45-48(43)38-28-30(21-24-44(38)54-45)31-22-25-46-36(27-31)37-29-33(23-26-47(37)55-46)52-40-16-7-4-13-34(40)35-14-5-8-17-41(35)52/h1-29H,(H,50,51)
InChIKeyQMJQAYDTMDQYFP-UHFFFAOYSA-N
XLogP13.22
TPSA51.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.87
LogP ≤ 513.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine?
The IUPAC name of 3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine (CID 137123803) is 3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine.
What is the SMILES notation for 3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine?
The canonical SMILES for 3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine is c1ccc(/N=c2\[nH]c3ccccc3n2-c2cccc3oc4ccc(-c5ccc6sc7ccc(-n8c9ccccc9c9ccccc98)cc7c6c5)cc4c23)cc1.
What is the InChIKey of 3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine?
The InChIKey is QMJQAYDTMDQYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4OS/c1-2-11-32(12-3-1)50-49-51-39-15-6-9-18-42(39)53(49)43-19-10-20-45-48(43)38-28-30(21-24-44(38)54-45)31-22-25-46-36(27-31)37-29-33(23-26-47(37)55-46)52-40-16-7-4-13-34(40)35-14-5-8-17-41(35)52/h1-29H,(H,50,51).
What are the key properties of 3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine?
3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine has a molecular weight of 722.87 g/mol, XLogP of 13.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine is sourced from PubChem (CID 137123803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).