1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole

C52H30N4OS3 — CID 58501592

IUPAC1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole
SMILESc1ccc(-n2ccnc2)c(-c2cccc3c2oc2ccc(-c4cc5cc6sc(-c7ccc8sc9c(-c%10ccccc%10-n%10ccnc%10)cccc9c8c7)cc6cc5s4)cc23)c1
InChIInChI=1S/C52H30N4OS3/c1-3-13-43(55-21-19-53-29-55)35(7-1)37-9-5-10-38-41-23-31(15-17-45(41)57-51(37)38)47-25-33-27-50-34(28-49(33)58-47)26-48(59-50)32-16-18-46-42(24-32)40-12-6-11-39(52(40)60-46)36-8-2-4-14-44(36)56-22-20-54-30-56/h1-30H
InChIKeyIVSDODIRWNIZEX-UHFFFAOYSA-N
MW823.04 g/mol
LogP15.42
Rot. Bonds6

About 1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole

1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole (PubChem CID 58501592) has the molecular formula C52H30N4OS3 and a molecular weight of 823.04 g/mol. Its IUPAC name is 1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole.

Molecular Properties

Compound Name1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole
PubChem CID58501592
Molecular FormulaC52H30N4OS3
Molecular Weight823.04 g/mol
Exact Mass822.16
IUPAC Name1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole
SMILESc1ccc(-n2ccnc2)c(-c2cccc3c2oc2ccc(-c4cc5cc6sc(-c7ccc8sc9c(-c%10ccccc%10-n%10ccnc%10)cccc9c8c7)cc6cc5s4)cc23)c1
InChIInChI=1S/C52H30N4OS3/c1-3-13-43(55-21-19-53-29-55)35(7-1)37-9-5-10-38-41-23-31(15-17-45(41)57-51(37)38)47-25-33-27-50-34(28-49(33)58-47)26-48(59-50)32-16-18-46-42(24-32)40-12-6-11-39(52(40)60-46)36-8-2-4-14-44(36)56-22-20-54-30-56/h1-30H
InChIKeyIVSDODIRWNIZEX-UHFFFAOYSA-N
XLogP15.42
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.04
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole?
The IUPAC name of 1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole (CID 58501592) is 1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole.
What is the SMILES notation for 1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole?
The canonical SMILES for 1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole is c1ccc(-n2ccnc2)c(-c2cccc3c2oc2ccc(-c4cc5cc6sc(-c7ccc8sc9c(-c%10ccccc%10-n%10ccnc%10)cccc9c8c7)cc6cc5s4)cc23)c1.
What is the InChIKey of 1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole?
The InChIKey is IVSDODIRWNIZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4OS3/c1-3-13-43(55-21-19-53-29-55)35(7-1)37-9-5-10-38-41-23-31(15-17-45(41)57-51(37)38)47-25-33-27-50-34(28-49(33)58-47)26-48(59-50)32-16-18-46-42(24-32)40-12-6-11-39(52(40)60-46)36-8-2-4-14-44(36)56-22-20-54-30-56/h1-30H.
What are the key properties of 1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole?
1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole has a molecular weight of 823.04 g/mol, XLogP of 15.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[8-[6-[6-(2-imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole is sourced from PubChem (CID 58501592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).