10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,5,6-triphenylimidazo[4,5-f][1,3]benzothiazol-4-yl]phenoxazine

C51H31N7OS — CID 118532513

About 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,5,6-triphenylimidazo[4,5-f][1,3]benzothiazol-4-yl]phenoxazine

10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,5,6-triphenylimidazo[4,5-f][1,3]benzothiazol-4-yl]phenoxazine (PubChem CID 118532513) has the molecular formula C51H31N7OS and a molecular weight of 789.92 g/mol. Its IUPAC name is 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,5,6-triphenylimidazo[4,5-f][1,3]benzothiazol-4-yl]phenoxazine.

Molecular Properties

• Compound Name: 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,5,6-triphenylimidazo[4,5-f][1,3]benzothiazol-4-yl]phenoxazine
• PubChem CID: 118532513
• Molecular Formula: C51H31N7OS
• Molecular Weight: 789.92 g/mol
• Exact Mass: 789.23
• IUPAC Name: 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,5,6-triphenylimidazo[4,5-f][1,3]benzothiazol-4-yl]phenoxazine
• SMILES: c1ccc(-c2nc3c(N4c5ccccc5Oc5ccccc54)c4c(nc(-c5ccccc5)n4-c4ccccc4)c(-n4c5ccccc5n5c6ccccc6nc45)c3s2)cc1
• InChI: InChI=1S/C51H31N7OS/c1-4-18-32(19-5-1)49-53-43-45(55(49)34-22-8-3-9-23-34)46(56-39-28-14-16-30-41(39)59-42-31-17-15-29-40(42)56)44-48(60-50(54-44)33-20-6-2-7-21-33)47(43)58-38-27-13-12-26-37(38)57-36-25-11-10-24-35(36)52-51(57)58/h1-31H
• InChIKey: LPCMLFGLTOBSJY-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 65.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.92
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,5,6-triphenylimidazo[4,5-f][1,3]benzothiazol-4-yl]phenoxazine?

The IUPAC name of 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,5,6-triphenylimidazo[4,5-f][1,3]benzothiazol-4-yl]phenoxazine (CID 118532513) is 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,5,6-triphenylimidazo[4,5-f][1,3]benzothiazol-4-yl]phenoxazine.

What is the SMILES notation for 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,5,6-triphenylimidazo[4,5-f][1,3]benzothiazol-4-yl]phenoxazine?

The canonical SMILES for 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,5,6-triphenylimidazo[4,5-f][1,3]benzothiazol-4-yl]phenoxazine is c1ccc(-c2nc3c(N4c5ccccc5Oc5ccccc54)c4c(nc(-c5ccccc5)n4-c4ccccc4)c(-n4c5ccccc5n5c6ccccc6nc45)c3s2)cc1.

What is the InChIKey of 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,5,6-triphenylimidazo[4,5-f][1,3]benzothiazol-4-yl]phenoxazine?

The InChIKey is LPCMLFGLTOBSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N7OS/c1-4-18-32(19-5-1)49-53-43-45(55(49)34-22-8-3-9-23-34)46(56-39-28-14-16-30-41(39)59-42-31-17-15-29-40(42)56)44-48(60-50(54-44)33-20-6-2-7-21-33)47(43)58-38-27-13-12-26-37(38)57-36-25-11-10-24-35(36)52-51(57)58/h1-31H.

What are the key properties of 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,5,6-triphenylimidazo[4,5-f][1,3]benzothiazol-4-yl]phenoxazine?

10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,5,6-triphenylimidazo[4,5-f][1,3]benzothiazol-4-yl]phenoxazine has a molecular weight of 789.92 g/mol, XLogP of 13.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,5,6-triphenylimidazo[4,5-f][1,3]benzothiazol-4-yl]phenoxazine is sourced from PubChem (CID 118532513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).