2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole

C45H30N2 — CID 169070756

About 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole

2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole (PubChem CID 169070756) has the molecular formula C45H30N2 and a molecular weight of 613.84 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole.

Molecular Properties

• Compound Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole
• PubChem CID: 169070756
• Molecular Formula: C45H30N2
• Molecular Weight: 613.84 g/mol
• Exact Mass: 613.34
• IUPAC Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-n4c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])nc5ccccc54)c4ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C45H30N2/c1-4-15-31(16-5-1)34-21-14-22-36(29-34)43-37-23-10-11-24-38(37)44(39-28-27-35(30-40(39)43)32-17-6-2-7-18-32)47-42-26-13-12-25-41(42)46-45(47)33-19-8-3-9-20-33/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,15D,16D,17D,18D,19D,20D
• InChIKey: NQMXOEYLHXDAPI-ACTGVNJTSA-N
• XLogP: 12.00
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.84
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole?

The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole (CID 169070756) is 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole.

What is the SMILES notation for 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole?

The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-n4c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])nc5ccccc54)c4ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc34)c2)c([2H])c1[2H].

What is the InChIKey of 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole?

The InChIKey is NQMXOEYLHXDAPI-ACTGVNJTSA-N. The full InChI is InChI=1S/C45H30N2/c1-4-15-31(16-5-1)34-21-14-22-36(29-34)43-37-23-10-11-24-38(37)44(39-28-27-35(30-40(39)43)32-17-6-2-7-18-32)47-42-26-13-12-25-41(42)46-45(47)33-19-8-3-9-20-33/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,15D,16D,17D,18D,19D,20D.

What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole?

2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole has a molecular weight of 613.84 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole is sourced from PubChem (CID 169070756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).