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

C47H34N2 — CID 169070712

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

1-[2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (PubChem CID 169070712) has the molecular formula C47H34N2 and a molecular weight of 648.94 g/mol. Its IUPAC name is 1-[2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

Molecular Properties

• Compound Name: 1-[2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• PubChem CID: 169070712
• Molecular Formula: C47H34N2
• Molecular Weight: 648.94 g/mol
• Exact Mass: 648.41
• IUPAC Name: 1-[2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
• 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(-c5ccccc5-n5c(C([2H])([2H])C([2H])([2H])[2H])nc6ccccc65)cc4)c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C47H34N2/c1-2-45-48-42-22-12-14-24-44(42)49(45)43-23-13-11-19-37(43)33-27-25-32(26-28-33)36-29-30-40-41(31-36)47(35-17-7-4-8-18-35)39-21-10-9-20-38(39)46(40)34-15-5-3-6-16-34/h3-31H,2H2,1H3/i1D3,2D2,3D,4D,5D,6D,7D,8D,9D,10D,15D,16D,17D,18D,20D,21D,29D,30D,31D
• InChIKey: SVPRLGYEEWBEIW-WQGHUIMGSA-N
• XLogP: 12.56
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.94
LogP ≤ 5	12.56
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-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?

The IUPAC name of 1-[2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (CID 169070712) is 1-[2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

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

The canonical SMILES for 1-[2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole 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(-c5ccccc5-n5c(C([2H])([2H])C([2H])([2H])[2H])nc6ccccc65)cc4)c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is SVPRLGYEEWBEIW-WQGHUIMGSA-N. The full InChI is InChI=1S/C47H34N2/c1-2-45-48-42-22-12-14-24-44(42)49(45)43-23-13-11-19-37(43)33-27-25-32(26-28-33)36-29-30-40-41(31-36)47(35-17-7-4-8-18-35)39-21-10-9-20-38(39)46(40)34-15-5-3-6-16-34/h3-31H,2H2,1H3/i1D3,2D2,3D,4D,5D,6D,7D,8D,9D,10D,15D,16D,17D,18D,20D,21D,29D,30D,31D.

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

1-[2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole has a molecular weight of 648.94 g/mol, XLogP of 12.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is sourced from PubChem (CID 169070712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).