2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-naphthalen-1-ylbenzimidazole

C49H32N2 — CID 169070688

About 2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-naphthalen-1-ylbenzimidazole

2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-naphthalen-1-ylbenzimidazole (PubChem CID 169070688) has the molecular formula C49H32N2 and a molecular weight of 665.91 g/mol. Its IUPAC name is 2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-naphthalen-1-ylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-naphthalen-1-ylbenzimidazole
• PubChem CID: 169070688
• Molecular Formula: C49H32N2
• Molecular Weight: 665.91 g/mol
• Exact Mass: 665.36
• IUPAC Name: 2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-naphthalen-1-ylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c(-c4ccc(-c5nc6ccccc6n5-c5cccc6ccccc56)cc4)c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C49H32N2/c1-3-15-35(16-4-1)47-40-21-9-10-22-41(40)48(36-17-5-2-6-18-36)43-32-38(30-31-42(43)47)33-26-28-37(29-27-33)49-50-44-23-11-12-24-46(44)51(49)45-25-13-19-34-14-7-8-20-39(34)45/h1-32H/i1D,2D,3D,4D,5D,6D,9D,10D,15D,16D,17D,18D,21D,22D,30D,31D,32D
• InChIKey: ATMBYVGQQLYWSK-WDEDHSJRSA-N
• XLogP: 13.15
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.91
LogP ≤ 5	13.15
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-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-naphthalen-1-ylbenzimidazole?

The IUPAC name of 2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-naphthalen-1-ylbenzimidazole (CID 169070688) is 2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-naphthalen-1-ylbenzimidazole.

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

The canonical SMILES for 2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-naphthalen-1-ylbenzimidazole is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c(-c4ccc(-c5nc6ccccc6n5-c5cccc6ccccc56)cc4)c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is ATMBYVGQQLYWSK-WDEDHSJRSA-N. The full InChI is InChI=1S/C49H32N2/c1-3-15-35(16-4-1)47-40-21-9-10-22-41(40)48(36-17-5-2-6-18-36)43-32-38(30-31-42(43)47)33-26-28-37(29-27-33)49-50-44-23-11-12-24-46(44)51(49)45-25-13-19-34-14-7-8-20-39(34)45/h1-32H/i1D,2D,3D,4D,5D,6D,9D,10D,15D,16D,17D,18D,21D,22D,30D,31D,32D.

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

2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-naphthalen-1-ylbenzimidazole has a molecular weight of 665.91 g/mol, XLogP of 13.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-naphthalen-1-ylbenzimidazole is sourced from PubChem (CID 169070688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).