1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole

C47H34N2 — CID 169070890

About 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole

1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole (PubChem CID 169070890) has the molecular formula C47H34N2 and a molecular weight of 644.91 g/mol. Its IUPAC name is 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole.

Molecular Properties

• Compound Name: 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole
• PubChem CID: 169070890
• Molecular Formula: C47H34N2
• Molecular Weight: 644.91 g/mol
• Exact Mass: 644.39
• IUPAC Name: 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-n5c(CC)nc6ccccc65)cc4)c4c([2H])c([2H])c([2H])c([2H])c34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C47H34N2/c1-2-45-48-43-23-13-14-24-44(43)49(45)38-27-25-34(26-28-38)46-39-19-9-11-21-41(39)47(42-22-12-10-20-40(42)46)37-30-35(32-15-5-3-6-16-32)29-36(31-37)33-17-7-4-8-18-33/h3-31H,2H2,1H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,18D,19D,20D,21D,22D
• InChIKey: WBCPYYCWFSZYNK-RHECDVKRSA-N
• XLogP: 12.56
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.91
LogP ≤ 5	12.56
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-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole?

The IUPAC name of 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole (CID 169070890) is 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole.

What is the SMILES notation for 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole?

The canonical SMILES for 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole is [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-n5c(CC)nc6ccccc65)cc4)c4c([2H])c([2H])c([2H])c([2H])c34)c2)c([2H])c1[2H].

What is the InChIKey of 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole?

The InChIKey is WBCPYYCWFSZYNK-RHECDVKRSA-N. The full InChI is InChI=1S/C47H34N2/c1-2-45-48-43-23-13-14-24-44(43)49(45)38-27-25-34(26-28-38)46-39-19-9-11-21-41(39)47(42-22-12-10-20-40(42)46)37-30-35(32-15-5-3-6-16-32)29-36(31-37)33-17-7-4-8-18-33/h3-31H,2H2,1H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,18D,19D,20D,21D,22D.

What are the key properties of 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole?

1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole has a molecular weight of 644.91 g/mol, XLogP of 12.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole is sourced from PubChem (CID 169070890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).