2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole

C50H33N4OS+ — CID 167345789

About 2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole

2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole (PubChem CID 167345789) has the molecular formula C50H33N4OS+ and a molecular weight of 747.97 g/mol. Its IUPAC name is 2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole
• PubChem CID: 167345789
• Molecular Formula: C50H33N4OS+
• Molecular Weight: 747.97 g/mol
• Exact Mass: 747.30
• IUPAC Name: 2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2cn(-c3cccc(Oc4ccc5c6ccccc6n(-c6nc7ccccc7s6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C50H33N4OS/c1-3-15-34(16-4-1)39-22-14-23-40(35-17-5-2-6-18-35)49(39)53-33-52(45-26-10-11-27-46(45)53)36-19-13-20-37(31-36)55-38-29-30-42-41-21-7-9-25-44(41)54(47(42)32-38)50-51-43-24-8-12-28-48(43)56-50/h1-33H/q+1/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
• InChIKey: PDGQRUVHIYPHPD-IAYLIHTGSA-N
• XLogP: 12.74
• TPSA: 35.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.97
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole?

The IUPAC name of 2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole (CID 167345789) is 2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2cn(-c3cccc(Oc4ccc5c6ccccc6n(-c6nc7ccccc7s6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole?

The InChIKey is PDGQRUVHIYPHPD-IAYLIHTGSA-N. The full InChI is InChI=1S/C50H33N4OS/c1-3-15-34(16-4-1)39-22-14-23-40(35-17-5-2-6-18-35)49(39)53-33-52(45-26-10-11-27-46(45)53)36-19-13-20-37(31-36)55-38-29-30-42-41-21-7-9-25-44(41)54(47(42)32-38)50-51-43-24-8-12-28-48(43)56-50/h1-33H/q+1/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D.

What are the key properties of 2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole?

2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole has a molecular weight of 747.97 g/mol, XLogP of 12.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole is sourced from PubChem (CID 167345789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).