1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

C39H26N2 — CID 169071539

About 1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (PubChem CID 169071539) has the molecular formula C39H26N2 and a molecular weight of 535.73 g/mol. Its IUPAC name is 1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

Molecular Properties

• Compound Name: 1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• PubChem CID: 169071539
• Molecular Formula: C39H26N2
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.29
• IUPAC Name: 1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(-n3c(C([2H])([2H])C([2H])([2H])[2H])nc4ccccc43)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c5c(cccc35)-c3ccccc3-4)c2c1[2H]
• InChI: InChI=1S/C39H26N2/c1-2-36-40-34-20-9-10-21-35(34)41(36)39-32-16-7-5-14-28(32)38(29-15-6-8-17-33(29)39)31-23-22-30-25-13-4-3-12-24(25)26-18-11-19-27(31)37(26)30/h3-23H,2H2,1H3/i1D3,2D2,5D,6D,7D,8D,14D,15D,16D,17D
• InChIKey: XHWYOTFERYFMAZ-FTSFDFGDSA-N
• XLogP: 10.36
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	10.36
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-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The IUPAC name of 1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (CID 169071539) is 1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

What is the SMILES notation for 1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The canonical SMILES for 1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is [2H]c1c([2H])c([2H])c2c(-n3c(C([2H])([2H])C([2H])([2H])[2H])nc4ccccc43)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c5c(cccc35)-c3ccccc3-4)c2c1[2H].

What is the InChIKey of 1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The InChIKey is XHWYOTFERYFMAZ-FTSFDFGDSA-N. The full InChI is InChI=1S/C39H26N2/c1-2-36-40-34-20-9-10-21-35(34)41(36)39-32-16-7-5-14-28(32)38(29-15-6-8-17-33(29)39)31-23-22-30-25-13-4-3-12-24(25)26-18-11-19-27(31)37(26)30/h3-23H,2H2,1H3/i1D3,2D2,5D,6D,7D,8D,14D,15D,16D,17D.

What are the key properties of 1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole has a molecular weight of 535.73 g/mol, XLogP of 10.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is sourced from PubChem (CID 169071539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).