5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole

C69H44N4S — CID 164783790

About 5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole

5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole (PubChem CID 164783790) has the molecular formula C69H44N4S and a molecular weight of 961.21 g/mol. Its IUPAC name is 5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole.

Molecular Properties

• Compound Name: 5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole
• PubChem CID: 164783790
• Molecular Formula: C69H44N4S
• Molecular Weight: 961.21 g/mol
• Exact Mass: 960.33
• IUPAC Name: 5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole
• SMILES: c1ccc(-c2nc3cc(-c4cc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6Sc6ccccc65)cc(-c5ccc6c(c5)nc(-c5ccccc5)n6-c5ccccc5)c4)ccc3n2-c2ccccc2)cc1
• InChI: InChI=1S/C69H44N4S/c1-5-19-45(20-6-1)67-70-61-43-48(34-37-63(61)72(67)53-23-9-3-10-24-53)51-39-50(40-52(41-51)49-35-38-64-62(44-49)71-68(46-21-7-2-8-22-46)73(64)54-25-11-4-12-26-54)47-33-36-58-56(42-47)55-27-13-14-28-57(55)69(58)59-29-15-17-31-65(59)74-66-32-18-16-30-60(66)69/h1-44H
• InChIKey: HINPHZKVAADDNW-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.21
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole?

The IUPAC name of 5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole (CID 164783790) is 5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole.

What is the SMILES notation for 5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole?

The canonical SMILES for 5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole is c1ccc(-c2nc3cc(-c4cc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6Sc6ccccc65)cc(-c5ccc6c(c5)nc(-c5ccccc5)n6-c5ccccc5)c4)ccc3n2-c2ccccc2)cc1.

What is the InChIKey of 5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole?

The InChIKey is HINPHZKVAADDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H44N4S/c1-5-19-45(20-6-1)67-70-61-43-48(34-37-63(61)72(67)53-23-9-3-10-24-53)51-39-50(40-52(41-51)49-35-38-64-62(44-49)71-68(46-21-7-2-8-22-46)73(64)54-25-11-4-12-26-54)47-33-36-58-56(42-47)55-27-13-14-28-57(55)69(58)59-29-15-17-31-65(59)74-66-32-18-16-30-60(66)69/h1-44H.

What are the key properties of 5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole?

5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole has a molecular weight of 961.21 g/mol, XLogP of 17.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole is sourced from PubChem (CID 164783790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).