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

C39H28N2 — CID 169071345

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

4,5,6,7-tetradeuterio-2-ethyl-1-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]benzimidazole (PubChem CID 169071345) has the molecular formula C39H28N2 and a molecular weight of 547.81 g/mol. Its IUPAC name is 4,5,6,7-tetradeuterio-2-ethyl-1-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 4,5,6,7-tetradeuterio-2-ethyl-1-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]benzimidazole
• PubChem CID: 169071345
• Molecular Formula: C39H28N2
• Molecular Weight: 547.81 g/mol
• Exact Mass: 547.37
• IUPAC Name: 4,5,6,7-tetradeuterio-2-ethyl-1-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c(-n2c(CC)nc3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c([2H])c1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c2c([2H])c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C39H28N2/c1-2-37-40-35-17-9-10-18-36(35)41(37)30-23-21-27(22-24-30)38-31-13-5-7-15-33(31)39(34-16-8-6-14-32(34)38)29-20-19-26-11-3-4-12-28(26)25-29/h3-25H,2H2,1H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D
• InChIKey: BJFQEIMHSJHPRH-HYWGRRQDSA-N
• XLogP: 10.38
• 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	547.81
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 4,5,6,7-tetradeuterio-2-ethyl-1-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]benzimidazole?

The IUPAC name of 4,5,6,7-tetradeuterio-2-ethyl-1-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]benzimidazole (CID 169071345) is 4,5,6,7-tetradeuterio-2-ethyl-1-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]benzimidazole.

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

The canonical SMILES for 4,5,6,7-tetradeuterio-2-ethyl-1-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]benzimidazole is [2H]c1c([2H])c(-n2c(CC)nc3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c([2H])c1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c2c([2H])c([2H])c([2H])c([2H])c12.

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

The InChIKey is BJFQEIMHSJHPRH-HYWGRRQDSA-N. The full InChI is InChI=1S/C39H28N2/c1-2-37-40-35-17-9-10-18-36(35)41(37)30-23-21-27(22-24-30)38-31-13-5-7-15-33(31)39(34-16-8-6-14-32(34)38)29-20-19-26-11-3-4-12-28(26)25-29/h3-25H,2H2,1H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D.

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

4,5,6,7-tetradeuterio-2-ethyl-1-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 547.81 g/mol, XLogP of 10.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7-tetradeuterio-2-ethyl-1-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169071345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).