2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole

C45H32N2 — CID 169070215

About 2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole

2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole (PubChem CID 169070215) has the molecular formula C45H32N2 and a molecular weight of 607.81 g/mol. Its IUPAC name is 2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole
• PubChem CID: 169070215
• Molecular Formula: C45H32N2
• Molecular Weight: 607.81 g/mol
• Exact Mass: 607.30
• IUPAC Name: 2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4cccc(-c5cccc(-n6c(CC)nc7ccccc76)c5)c4)c4ccccc34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C45H32N2/c1-2-43-46-41-26-9-10-27-42(41)47(43)34-19-12-17-32(29-34)31-16-11-18-33(28-31)44-37-21-5-7-23-39(37)45(40-24-8-6-22-38(40)44)36-25-13-15-30-14-3-4-20-35(30)36/h3-29H,2H2,1H3/i3D,4D,13D,14D,15D,20D,25D
• InChIKey: GAPPHHAAJDYDOK-HRXLFKQASA-N
• XLogP: 12.05
• 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	607.81
LogP ≤ 5	12.05
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-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole?

The IUPAC name of 2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole (CID 169070215) is 2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole.

What is the SMILES notation for 2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole?

The canonical SMILES for 2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4cccc(-c5cccc(-n6c(CC)nc7ccccc76)c5)c4)c4ccccc34)c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole?

The InChIKey is GAPPHHAAJDYDOK-HRXLFKQASA-N. The full InChI is InChI=1S/C45H32N2/c1-2-43-46-41-26-9-10-27-42(41)47(43)34-19-12-17-32(29-34)31-16-11-18-33(28-31)44-37-21-5-7-23-39(37)45(40-24-8-6-22-38(40)44)36-25-13-15-30-14-3-4-20-35(30)36/h3-29H,2H2,1H3/i3D,4D,13D,14D,15D,20D,25D.

What are the key properties of 2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole?

2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole has a molecular weight of 607.81 g/mol, XLogP of 12.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole is sourced from PubChem (CID 169070215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).