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

C44H34N2 — CID 169072065

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

2-ethyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]benzimidazole (PubChem CID 169072065) has the molecular formula C44H34N2 and a molecular weight of 598.82 g/mol. Its IUPAC name is 2-ethyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]benzimidazole
• PubChem CID: 169072065
• Molecular Formula: C44H34N2
• Molecular Weight: 598.82 g/mol
• Exact Mass: 598.32
• IUPAC Name: 2-ethyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-n4c(CC)nc5ccccc54)c3)c2c1[2H]
• InChI: InChI=1S/C44H34N2/c1-4-41-45-39-22-11-12-23-40(39)46(41)30-15-13-14-28(26-30)42-33-17-5-7-19-35(33)43(36-20-8-6-18-34(36)42)29-24-25-32-31-16-9-10-21-37(31)44(2,3)38(32)27-29/h5-27H,4H2,1-3H3/i5D,6D,7D,8D,17D,18D,19D,20D
• InChIKey: IBYCFUIIPJMZJH-LJHRBXIWSA-N
• XLogP: 11.53
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.82
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-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]benzimidazole?

The IUPAC name of 2-ethyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]benzimidazole (CID 169072065) is 2-ethyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]benzimidazole.

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

The canonical SMILES for 2-ethyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-n4c(CC)nc5ccccc54)c3)c2c1[2H].

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

The InChIKey is IBYCFUIIPJMZJH-LJHRBXIWSA-N. The full InChI is InChI=1S/C44H34N2/c1-4-41-45-39-22-11-12-23-40(39)46(41)30-15-13-14-28(26-30)42-33-17-5-7-19-35(33)43(36-20-8-6-18-34(36)42)29-24-25-32-31-16-9-10-21-37(31)44(2,3)38(32)27-29/h5-27H,4H2,1-3H3/i5D,6D,7D,8D,17D,18D,19D,20D.

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

2-ethyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 598.82 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-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169072065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).