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

C49H30N2 — CID 169072170

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

1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole (PubChem CID 169072170) has the molecular formula C49H30N2 and a molecular weight of 654.84 g/mol. Its IUPAC name is 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole.

Molecular Properties

• Compound Name: 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
• PubChem CID: 169072170
• Molecular Formula: C49H30N2
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.29
• IUPAC Name: 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4c5c(cccc35)-c3ccccc3-4)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-n4c(-c5ccccc5)nc5ccccc54)cc3)c2c1[2H]
• InChI: InChI=1S/C49H30N2/c1-2-13-32(14-3-1)49-50-44-23-10-11-24-45(44)51(49)33-27-25-31(26-28-33)46-37-17-6-8-19-39(37)48(40-20-9-7-18-38(40)46)43-30-29-42-35-16-5-4-15-34(35)36-21-12-22-41(43)47(36)42/h1-30H/i6D,7D,8D,9D,17D,18D,19D,20D
• InChIKey: HSHHMZVQAAWMSR-DZBVGMEWSA-N
• XLogP: 13.13
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	13.13
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-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole?

The IUPAC name of 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole (CID 169072170) is 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole.

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

The canonical SMILES for 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole is [2H]c1c([2H])c([2H])c2c(-c3ccc4c5c(cccc35)-c3ccccc3-4)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-n4c(-c5ccccc5)nc5ccccc54)cc3)c2c1[2H].

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

The InChIKey is HSHHMZVQAAWMSR-DZBVGMEWSA-N. The full InChI is InChI=1S/C49H30N2/c1-2-13-32(14-3-1)49-50-44-23-10-11-24-45(44)51(49)33-27-25-31(26-28-33)46-37-17-6-8-19-39(37)48(40-20-9-7-18-38(40)46)43-30-29-42-35-16-5-4-15-34(35)36-21-12-22-41(43)47(36)42/h1-30H/i6D,7D,8D,9D,17D,18D,19D,20D.

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

1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole has a molecular weight of 654.84 g/mol, XLogP of 13.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 169072170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).