8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine

C53H38FN5OS — CID 171051806

IUPAC8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine
SMILESCC(C)(C)c1cc(Oc2cc(-c3nc4ccccc4n3-c3ccccc3)c3sc4cc(-c5ccc(F)cc5)cnc4c3c2)cc(-c2nc3ccccc3n2-c2ccccc2)c1
InChIInChI=1S/C53H38FN5OS/c1-53(2,3)36-26-34(51-56-44-18-10-12-20-46(44)58(51)38-14-6-4-7-15-38)27-40(29-36)60-41-30-42-49-48(28-35(32-55-49)33-22-24-37(54)25-23-33)61-50(42)43(31-41)52-57-45-19-11-13-21-47(45)59(52)39-16-8-5-9-17-39/h4-32H,1-3H3
InChIKeyADHOWAZGXDTBQW-UHFFFAOYSA-N
MW811.99 g/mol
LogP14.36
Rot. Bonds7

About 8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine

8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine (PubChem CID 171051806) has the molecular formula C53H38FN5OS and a molecular weight of 811.99 g/mol. Its IUPAC name is 8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine
PubChem CID171051806
Molecular FormulaC53H38FN5OS
Molecular Weight811.99 g/mol
Exact Mass811.28
IUPAC Name8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine
SMILESCC(C)(C)c1cc(Oc2cc(-c3nc4ccccc4n3-c3ccccc3)c3sc4cc(-c5ccc(F)cc5)cnc4c3c2)cc(-c2nc3ccccc3n2-c2ccccc2)c1
InChIInChI=1S/C53H38FN5OS/c1-53(2,3)36-26-34(51-56-44-18-10-12-20-46(44)58(51)38-14-6-4-7-15-38)27-40(29-36)60-41-30-42-49-48(28-35(32-55-49)33-22-24-37(54)25-23-33)61-50(42)43(31-41)52-57-45-19-11-13-21-47(45)59(52)39-16-8-5-9-17-39/h4-32H,1-3H3
InChIKeyADHOWAZGXDTBQW-UHFFFAOYSA-N
XLogP14.36
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.99
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine (CID 171051806) is 8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine is CC(C)(C)c1cc(Oc2cc(-c3nc4ccccc4n3-c3ccccc3)c3sc4cc(-c5ccc(F)cc5)cnc4c3c2)cc(-c2nc3ccccc3n2-c2ccccc2)c1.
What is the InChIKey of 8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is ADHOWAZGXDTBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38FN5OS/c1-53(2,3)36-26-34(51-56-44-18-10-12-20-46(44)58(51)38-14-6-4-7-15-38)27-40(29-36)60-41-30-42-49-48(28-35(32-55-49)33-22-24-37(54)25-23-33)61-50(42)43(31-41)52-57-45-19-11-13-21-47(45)59(52)39-16-8-5-9-17-39/h4-32H,1-3H3.
What are the key properties of 8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine?
8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 811.99 g/mol, XLogP of 14.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 171051806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).