1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole

C45H28N2S — CID 169071618

About 1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole

1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (PubChem CID 169071618) has the molecular formula C45H28N2S and a molecular weight of 633.83 g/mol. Its IUPAC name is 1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

Molecular Properties

• Compound Name: 1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• PubChem CID: 169071618
• Molecular Formula: C45H28N2S
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.23
• IUPAC Name: 1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3cc(-c4ccccc4)ccc23)c([2H])c1[2H]
• InChI: InChI=1S/C45H28N2S/c1-3-13-29(14-4-1)31-23-25-36-38(27-31)43(32-24-26-42-37(28-32)33-17-9-12-22-41(33)48-42)34-18-7-8-19-35(34)44(36)47-40-21-11-10-20-39(40)46-45(47)30-15-5-2-6-16-30/h1-28H/i2D,5D,6D,15D,16D
• InChIKey: TULBZSOFULUGNT-KLZHWEBPSA-N
• XLogP: 12.70
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?

The IUPAC name of 1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (CID 169071618) is 1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

What is the SMILES notation for 1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?

The canonical SMILES for 1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3cc(-c4ccccc4)ccc23)c([2H])c1[2H].

What is the InChIKey of 1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?

The InChIKey is TULBZSOFULUGNT-KLZHWEBPSA-N. The full InChI is InChI=1S/C45H28N2S/c1-3-13-29(14-4-1)31-23-25-36-38(27-31)43(32-24-26-42-37(28-32)33-17-9-12-22-41(33)48-42)34-18-7-8-19-35(34)44(36)47-40-21-11-10-20-39(40)46-45(47)30-15-5-2-6-16-30/h1-28H/i2D,5D,6D,15D,16D.

What are the key properties of 1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?

1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole has a molecular weight of 633.83 g/mol, XLogP of 12.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is sourced from PubChem (CID 169071618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).