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

C43H30N2 — CID 169070986

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

2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]benzimidazole (PubChem CID 169070986) has the molecular formula C43H30N2 and a molecular weight of 589.82 g/mol. Its IUPAC name is 2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]benzimidazole
• PubChem CID: 169070986
• Molecular Formula: C43H30N2
• Molecular Weight: 589.82 g/mol
• Exact Mass: 589.34
• IUPAC Name: 2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-n5c(CC)nc6ccccc65)c5ccccc45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C43H30N2/c1-2-41-44-38-21-11-12-22-40(38)45(41)39-26-25-37(31-15-5-6-16-32(31)39)43-35-19-9-7-17-33(35)42(34-18-8-10-20-36(34)43)30-24-23-28-13-3-4-14-29(28)27-30/h3-27H,2H2,1H3/i3D,4D,7D,8D,9D,10D,13D,14D,17D,18D,19D,20D,23D,24D,27D
• InChIKey: HOYIFHAMBJWECB-SJMJSLJNSA-N
• XLogP: 11.53
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.82
LogP ≤ 5	11.53
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-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]benzimidazole?

The IUPAC name of 2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]benzimidazole (CID 169070986) is 2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]benzimidazole.

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

The canonical SMILES for 2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]benzimidazole is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-n5c(CC)nc6ccccc65)c5ccccc45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H].

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

The InChIKey is HOYIFHAMBJWECB-SJMJSLJNSA-N. The full InChI is InChI=1S/C43H30N2/c1-2-41-44-38-21-11-12-22-40(38)45(41)39-26-25-37(31-15-5-6-16-32(31)39)43-35-19-9-7-17-33(35)42(34-18-8-10-20-36(34)43)30-24-23-28-13-3-4-14-29(28)27-30/h3-27H,2H2,1H3/i3D,4D,7D,8D,9D,10D,13D,14D,17D,18D,19D,20D,23D,24D,27D.

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

2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]benzimidazole has a molecular weight of 589.82 g/mol, XLogP of 11.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]benzimidazole is sourced from PubChem (CID 169070986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).