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

C39H28N2 — CID 169071021

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

1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,4,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (PubChem CID 169071021) has the molecular formula C39H28N2 and a molecular weight of 543.78 g/mol. Its IUPAC name is 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,4,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,4,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• PubChem CID: 169071021
• Molecular Formula: C39H28N2
• Molecular Weight: 543.78 g/mol
• Exact Mass: 543.34
• IUPAC Name: 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,4,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc(-n5c(C([2H])([2H])C([2H])([2H])[2H])nc6ccccc65)c4)c4c([2H])c([2H])c([2H])c([2H])c34)cc2c1[2H]
• InChI: InChI=1S/C39H28N2/c1-2-37-40-35-20-9-10-21-36(35)41(37)30-15-11-14-28(25-30)38-31-16-5-7-18-33(31)39(34-19-8-6-17-32(34)38)29-23-22-26-12-3-4-13-27(26)24-29/h3-25H,2H2,1H3/i1D3,2D2,3D,4D,5D,6D,7D,8D,12D,13D,16D,17D,18D,19D,22D,23D
• InChIKey: ZMJMBEQFABDHQB-DXZLHFORSA-N
• XLogP: 10.38
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.78
LogP ≤ 5	10.38
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-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,4,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The IUPAC name of 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,4,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (CID 169071021) is 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,4,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

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

The canonical SMILES for 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,4,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is [2H]c1c([2H])c([2H])c2c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc(-n5c(C([2H])([2H])C([2H])([2H])[2H])nc6ccccc65)c4)c4c([2H])c([2H])c([2H])c([2H])c34)cc2c1[2H].

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

The InChIKey is ZMJMBEQFABDHQB-DXZLHFORSA-N. The full InChI is InChI=1S/C39H28N2/c1-2-37-40-35-20-9-10-21-36(35)41(37)30-15-11-14-28(25-30)38-31-16-5-7-18-33(31)39(34-19-8-6-17-32(34)38)29-23-22-26-12-3-4-13-27(26)24-29/h3-25H,2H2,1H3/i1D3,2D2,3D,4D,5D,6D,7D,8D,12D,13D,16D,17D,18D,19D,22D,23D.

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

1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,4,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole has a molecular weight of 543.78 g/mol, XLogP of 10.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,4,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is sourced from PubChem (CID 169071021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).