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

C45H32N2 — CID 169070877

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

2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole (PubChem CID 169070877) has the molecular formula C45H32N2 and a molecular weight of 613.84 g/mol. Its IUPAC name is 2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole
• PubChem CID: 169070877
• Molecular Formula: C45H32N2
• Molecular Weight: 613.84 g/mol
• Exact Mass: 613.34
• IUPAC Name: 2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-n4c(CC)nc5ccccc54)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C45H32N2/c1-2-43-46-40-26-14-15-27-42(40)47(43)41-29-28-39(32-19-7-8-20-33(32)41)45-37-24-12-10-22-35(37)44(36-23-11-13-25-38(36)45)34-21-9-6-18-31(34)30-16-4-3-5-17-30/h3-29H,2H2,1H3/i3D,4D,5D,10D,11D,12D,13D,16D,17D,22D,23D,24D,25D
• InChIKey: JTOHEKYLUNUBFL-OLUVKPLDSA-N
• XLogP: 12.05
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.84
LogP ≤ 5	12.05
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-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole (CID 169070877) is 2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-n4c(CC)nc5ccccc54)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is JTOHEKYLUNUBFL-OLUVKPLDSA-N. The full InChI is InChI=1S/C45H32N2/c1-2-43-46-40-26-14-15-27-42(40)47(43)41-29-28-39(32-19-7-8-20-33(32)41)45-37-24-12-10-22-35(37)44(36-23-11-13-25-38(36)45)34-21-9-6-18-31(34)30-16-4-3-5-17-30/h3-29H,2H2,1H3/i3D,4D,5D,10D,11D,12D,13D,16D,17D,22D,23D,24D,25D.

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

2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole has a molecular weight of 613.84 g/mol, XLogP of 12.05, 5 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-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole is sourced from PubChem (CID 169070877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).