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

C45H30N2 — CID 169070976

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

2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 169070976) has the molecular formula C45H30N2 and a molecular weight of 603.78 g/mol. Its IUPAC name is 2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
• PubChem CID: 169070976
• Molecular Formula: C45H30N2
• Molecular Weight: 603.78 g/mol
• Exact Mass: 603.27
• IUPAC Name: 2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5nc6ccccc6n5-c5ccccc5)c4)c4ccccc34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C45H30N2/c1-3-15-31(16-4-1)32-17-13-18-33(29-32)43-37-23-7-9-25-39(37)44(40-26-10-8-24-38(40)43)34-19-14-20-35(30-34)45-46-41-27-11-12-28-42(41)47(45)36-21-5-2-6-22-36/h1-30H/i1D,3D,4D,15D,16D
• InChIKey: ORFJKXAKORQTPM-HKAAOZRYSA-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	603.78
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-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole (CID 169070976) is 2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole.

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

The canonical SMILES for 2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5nc6ccccc6n5-c5ccccc5)c4)c4ccccc34)c2)c([2H])c1[2H].

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

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

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

2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 603.78 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-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 169070976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).