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

C48H34N2 — CID 169071482

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

1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole (PubChem CID 169071482) has the molecular formula C48H34N2 and a molecular weight of 653.91 g/mol. Its IUPAC name is 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole.

Molecular Properties

• Compound Name: 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole
• PubChem CID: 169071482
• Molecular Formula: C48H34N2
• Molecular Weight: 653.91 g/mol
• Exact Mass: 653.37
• IUPAC Name: 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc(-n5c(-c6ccccc6)nc6ccccc65)c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c1C2(C)C
• InChI: InChI=1S/C48H34N2/c1-48(2)41-24-11-10-19-35(41)36-28-27-33(30-42(36)48)46-39-22-8-6-20-37(39)45(38-21-7-9-23-40(38)46)32-17-14-18-34(29-32)50-44-26-13-12-25-43(44)49-47(50)31-15-4-3-5-16-31/h3-30H,1-2H3/i6D,7D,8D,9D,10D,11D,19D,20D,21D,22D,23D,24D,27D,28D,30D
• InChIKey: GJLUUWJIOSIPBZ-ACKCDVMDSA-N
• XLogP: 12.64
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.91
LogP ≤ 5	12.64
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-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole?

The IUPAC name of 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole (CID 169071482) is 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole.

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

The canonical SMILES for 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc(-n5c(-c6ccccc6)nc6ccccc65)c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c1C2(C)C.

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

The InChIKey is GJLUUWJIOSIPBZ-ACKCDVMDSA-N. The full InChI is InChI=1S/C48H34N2/c1-48(2)41-24-11-10-19-35(41)36-28-27-33(30-42(36)48)46-39-22-8-6-20-37(39)45(38-21-7-9-23-40(38)46)32-17-14-18-34(29-32)50-44-26-13-12-25-43(44)49-47(50)31-15-4-3-5-16-31/h3-30H,1-2H3/i6D,7D,8D,9D,10D,11D,19D,20D,21D,22D,23D,24D,27D,28D,30D.

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

1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole has a molecular weight of 653.91 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 169071482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).