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

C45H26N6OS2 — CID 123816287

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

10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]phenoxazine (PubChem CID 123816287) has the molecular formula C45H26N6OS2 and a molecular weight of 730.88 g/mol. Its IUPAC name is 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]phenoxazine.

Molecular Properties

• Compound Name: 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]phenoxazine
• PubChem CID: 123816287
• Molecular Formula: C45H26N6OS2
• Molecular Weight: 730.88 g/mol
• Exact Mass: 730.16
• IUPAC Name: 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]phenoxazine
• SMILES: c1ccc(-c2nc3c(-n4c5ccccc5n5c6ccccc6nc45)c4sc(-c5ccccc5)nc4c(N4c5ccccc5Oc5ccccc54)c3s2)cc1
• InChI: InChI=1S/C45H26N6OS2/c1-3-15-27(16-4-1)43-47-37-39(49-33-23-11-13-25-35(33)52-36-26-14-12-24-34(36)49)41-38(48-44(53-41)28-17-5-2-6-18-28)40(42(37)54-43)51-32-22-10-9-21-31(32)50-30-20-8-7-19-29(30)46-45(50)51/h1-26H
• InChIKey: MJPCMNRSAUUDIC-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 60.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.88
LogP ≤ 5	12.56
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)-2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]phenoxazine?

The IUPAC name of 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]phenoxazine (CID 123816287) is 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]phenoxazine.

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

The canonical SMILES for 10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]phenoxazine is c1ccc(-c2nc3c(-n4c5ccccc5n5c6ccccc6nc45)c4sc(-c5ccccc5)nc4c(N4c5ccccc5Oc5ccccc54)c3s2)cc1.

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

The InChIKey is MJPCMNRSAUUDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N6OS2/c1-3-15-27(16-4-1)43-47-37-39(49-33-23-11-13-25-35(33)52-36-26-14-12-24-34(36)49)41-38(48-44(53-41)28-17-5-2-6-18-28)40(42(37)54-43)51-32-22-10-9-21-31(32)50-30-20-8-7-19-29(30)46-45(50)51/h1-26H.

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

10-[8-(benzimidazolo[1,2-a]benzimidazol-5-yl)-2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]phenoxazine has a molecular weight of 730.88 g/mol, XLogP of 12.56, 4 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)-2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]phenoxazine is sourced from PubChem (CID 123816287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).