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

C45H32N2 — CID 169070751

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

1-[4-[4-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (PubChem CID 169070751) has the molecular formula C45H32N2 and a molecular weight of 612.84 g/mol. Its IUPAC name is 1-[4-[4-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[4-[4-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• PubChem CID: 169070751
• Molecular Formula: C45H32N2
• Molecular Weight: 612.84 g/mol
• Exact Mass: 612.33
• IUPAC Name: 1-[4-[4-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4ccccc4c(-c4ccc(-c5ccc(-n6c(C([2H])([2H])C([2H])([2H])[2H])nc7ccccc76)cc5)cc4)c4ccccc34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C45H32N2/c1-2-43-46-41-17-9-10-18-42(41)47(43)36-27-25-32(26-28-36)31-19-22-33(23-20-31)44-37-13-5-7-15-39(37)45(40-16-8-6-14-38(40)44)35-24-21-30-11-3-4-12-34(30)29-35/h3-29H,2H2,1H3/i1D3,2D2,3D,4D,11D,12D,21D,24D,29D
• InChIKey: PHPLGRWQKOBYRJ-IFRAFANMSA-N
• XLogP: 12.05
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.84
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 1-[4-[4-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The IUPAC name of 1-[4-[4-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (CID 169070751) is 1-[4-[4-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

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

The canonical SMILES for 1-[4-[4-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4ccccc4c(-c4ccc(-c5ccc(-n6c(C([2H])([2H])C([2H])([2H])[2H])nc7ccccc76)cc5)cc4)c4ccccc34)c([2H])c([2H])c2c1[2H].

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

The InChIKey is PHPLGRWQKOBYRJ-IFRAFANMSA-N. The full InChI is InChI=1S/C45H32N2/c1-2-43-46-41-17-9-10-18-42(41)47(43)36-27-25-32(26-28-36)31-19-22-33(23-20-31)44-37-13-5-7-15-39(37)45(40-16-8-6-14-38(40)44)35-24-21-30-11-3-4-12-34(30)29-35/h3-29H,2H2,1H3/i1D3,2D2,3D,4D,11D,12D,21D,24D,29D.

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

1-[4-[4-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole has a molecular weight of 612.84 g/mol, XLogP of 12.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is sourced from PubChem (CID 169070751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).