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

C42H30N2 — CID 169070935

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

2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (PubChem CID 169070935) has the molecular formula C42H30N2 and a molecular weight of 575.80 g/mol. Its IUPAC name is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

Molecular Properties

• Compound Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• PubChem CID: 169070935
• Molecular Formula: C42H30N2
• Molecular Weight: 575.80 g/mol
• Exact Mass: 575.32
• IUPAC Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4c([2H])c([2H])c([2H])c([2H])c34)nc3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C42H30N2/c1-42(2)35-21-11-10-16-29(35)30-25-24-27(26-36(30)42)39-31-17-6-8-19-33(31)40(34-20-9-7-18-32(34)39)41-43-37-22-12-13-23-38(37)44(41)28-14-4-3-5-15-28/h3-26H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,14D,15D,17D,18D,19D,20D
• InChIKey: GNGYQMSYNSHUTG-ZXFNBKAPSA-N
• XLogP: 10.97
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.80
LogP ≤ 5	10.97
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-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?

The IUPAC name of 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (CID 169070935) is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

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

The canonical SMILES for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is [2H]c1c([2H])c([2H])c(-n2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4c([2H])c([2H])c([2H])c([2H])c34)nc3ccccc32)c([2H])c1[2H].

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

The InChIKey is GNGYQMSYNSHUTG-ZXFNBKAPSA-N. The full InChI is InChI=1S/C42H30N2/c1-42(2)35-21-11-10-16-29(35)30-25-24-27(26-36(30)42)39-31-17-6-8-19-33(31)40(34-20-9-7-18-32(34)39)41-43-37-22-12-13-23-38(37)44(41)28-14-4-3-5-15-28/h3-26H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,14D,15D,17D,18D,19D,20D.

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

2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole has a molecular weight of 575.80 g/mol, XLogP of 10.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is sourced from PubChem (CID 169070935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).