[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane

C45H34N4SSi — CID 161076651

About [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane

[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane (PubChem CID 161076651) has the molecular formula C45H34N4SSi and a molecular weight of 693.97 g/mol. Its IUPAC name is [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane.

Molecular Properties

• Compound Name: [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane
• PubChem CID: 161076651
• Molecular Formula: C45H34N4SSi
• Molecular Weight: 693.97 g/mol
• Exact Mass: 693.25
• IUPAC Name: [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane
• SMILES: [2H]C([2H])([2H])C1(C)c2ccccc2Sc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1ccnc(-n2c3ccccc3n3c4ccccc4nc23)c1
• InChI: InChI=1S/C45H34N4SSi/c1-45(2)34-20-9-14-26-40(34)50-43-35(45)21-15-27-41(43)51(31-16-5-3-6-17-31,32-18-7-4-8-19-32)33-28-29-46-42(30-33)49-39-25-13-12-24-38(39)48-37-23-11-10-22-36(37)47-44(48)49/h3-30H,1-2H3/i1D3
• InChIKey: FIAQBNZAHJUTQN-FIBGUPNXSA-N
• XLogP: 7.99
• TPSA: 35.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.97
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane?

The IUPAC name of [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane (CID 161076651) is [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane.

What is the SMILES notation for [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane?

The canonical SMILES for [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane is [2H]C([2H])([2H])C1(C)c2ccccc2Sc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1ccnc(-n2c3ccccc3n3c4ccccc4nc23)c1.

What is the InChIKey of [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane?

The InChIKey is FIAQBNZAHJUTQN-FIBGUPNXSA-N. The full InChI is InChI=1S/C45H34N4SSi/c1-45(2)34-20-9-14-26-40(34)50-43-35(45)21-15-27-41(43)51(31-16-5-3-6-17-31,32-18-7-4-8-19-32)33-28-29-46-42(30-33)49-39-25-13-12-24-38(39)48-37-23-11-10-22-36(37)47-44(48)49/h3-30H,1-2H3/i1D3.

What are the key properties of [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane?

[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane has a molecular weight of 693.97 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane is sourced from PubChem (CID 161076651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).