1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole

C46H32N2 — CID 169071645

About 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole

1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole (PubChem CID 169071645) has the molecular formula C46H32N2 and a molecular weight of 630.89 g/mol. Its IUPAC name is 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole.

Molecular Properties

• Compound Name: 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole
• PubChem CID: 169071645
• Molecular Formula: C46H32N2
• Molecular Weight: 630.89 g/mol
• Exact Mass: 630.37
• IUPAC Name: 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-n5c(C)nc6ccccc65)cc4)c4c([2H])c([2H])c([2H])c([2H])c34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C46H32N2/c1-31-47-43-22-12-13-23-44(43)48(31)38-26-24-34(25-27-38)45-39-18-8-10-20-41(39)46(42-21-11-9-19-40(42)45)37-29-35(32-14-4-2-5-15-32)28-36(30-37)33-16-6-3-7-17-33/h2-30H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,14D,15D,16D,17D,18D,19D,20D,21D
• InChIKey: OQYYVNCRVAIFCA-CKLMWXHSSA-N
• XLogP: 12.31
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.89
LogP ≤ 5	12.31
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-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole?

The IUPAC name of 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole (CID 169071645) is 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole.

What is the SMILES notation for 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole?

The canonical SMILES for 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole is [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-n5c(C)nc6ccccc65)cc4)c4c([2H])c([2H])c([2H])c([2H])c34)c2)c([2H])c1[2H].

What is the InChIKey of 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole?

The InChIKey is OQYYVNCRVAIFCA-CKLMWXHSSA-N. The full InChI is InChI=1S/C46H32N2/c1-31-47-43-22-12-13-23-44(43)48(31)38-26-24-34(25-27-38)45-39-18-8-10-20-41(39)46(42-21-11-9-19-40(42)45)37-29-35(32-14-4-2-5-15-32)28-36(30-37)33-16-6-3-7-17-33/h2-30H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,14D,15D,16D,17D,18D,19D,20D,21D.

What are the key properties of 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole?

1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole has a molecular weight of 630.89 g/mol, XLogP of 12.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole is sourced from PubChem (CID 169071645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).