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

C45H30N2 — CID 169072139

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

1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole (PubChem CID 169072139) has the molecular formula C45H30N2 and a molecular weight of 608.81 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
• PubChem CID: 169072139
• Molecular Formula: C45H30N2
• Molecular Weight: 608.81 g/mol
• Exact Mass: 608.30
• IUPAC Name: 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4-c4nc5ccccc5n4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc4c(-c4ccccc4)c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C45H30N2/c1-4-16-31(17-5-1)33-28-29-38-40(30-33)43(32-18-6-2-7-19-32)35-22-10-11-23-36(35)44(38)37-24-12-13-25-39(37)45-46-41-26-14-15-27-42(41)47(45)34-20-8-3-9-21-34/h1-30H/i1D,3D,4D,5D,8D,9D,16D,17D,20D,21D
• InChIKey: SOMGVLPGHSAEQI-OVFPNOFJSA-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	608.81
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 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole?

The IUPAC name of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole (CID 169072139) is 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole.

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

The canonical SMILES for 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4-c4nc5ccccc5n4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc4c(-c4ccccc4)c3c2)c([2H])c1[2H].

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

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

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

1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole has a molecular weight of 608.81 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 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169072139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).