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

C47H40N2 — CID 169071805

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

1-[[2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]ethyl]phenyl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (PubChem CID 169071805) has the molecular formula C47H40N2 and a molecular weight of 645.93 g/mol. Its IUPAC name is 1-[[2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]ethyl]phenyl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[[2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]ethyl]phenyl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• PubChem CID: 169071805
• Molecular Formula: C47H40N2
• Molecular Weight: 645.93 g/mol
• Exact Mass: 645.40
• IUPAC Name: 1-[[2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]ethyl]phenyl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c([2H])c([2H])c([2H])c([2H])c3c(CCc3ccccc3Cn3c(C([2H])([2H])C([2H])([2H])[2H])nc4ccccc43)c2c1[2H]
• InChI: InChI=1S/C47H40N2/c1-4-45-48-43-23-13-14-24-44(43)49(45)30-33-16-6-5-15-31(33)25-27-36-34-17-7-9-20-39(34)46(40-21-10-8-18-35(36)40)32-26-28-38-37-19-11-12-22-41(37)47(2,3)42(38)29-32/h5-24,26,28-29H,4,25,27,30H2,1-3H3/i1D3,4D2,7D,8D,9D,10D,17D,18D,20D,21D
• InChIKey: BVMZCGFQEQUEJQ-BSOJACHYSA-N
• XLogP: 11.71
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.93
LogP ≤ 5	11.71
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-[[2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]ethyl]phenyl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The IUPAC name of 1-[[2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]ethyl]phenyl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (CID 169071805) is 1-[[2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]ethyl]phenyl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

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

The canonical SMILES for 1-[[2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]ethyl]phenyl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is [2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c([2H])c([2H])c([2H])c([2H])c3c(CCc3ccccc3Cn3c(C([2H])([2H])C([2H])([2H])[2H])nc4ccccc43)c2c1[2H].

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

The InChIKey is BVMZCGFQEQUEJQ-BSOJACHYSA-N. The full InChI is InChI=1S/C47H40N2/c1-4-45-48-43-23-13-14-24-44(43)49(45)30-33-16-6-5-15-31(33)25-27-36-34-17-7-9-20-39(34)46(40-21-10-8-18-35(36)40)32-26-28-38-37-19-11-12-22-41(37)47(2,3)42(38)29-32/h5-24,26,28-29H,4,25,27,30H2,1-3H3/i1D3,4D2,7D,8D,9D,10D,17D,18D,20D,21D.

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

1-[[2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]ethyl]phenyl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole has a molecular weight of 645.93 g/mol, XLogP of 11.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]ethyl]phenyl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is sourced from PubChem (CID 169071805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).