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

C40H28N2 — CID 169071310

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

2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole (PubChem CID 169071310) has the molecular formula C40H28N2 and a molecular weight of 549.76 g/mol. Its IUPAC name is 2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
• PubChem CID: 169071310
• Molecular Formula: C40H28N2
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.31
• IUPAC Name: 2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccccc4-n4c(C)nc5ccccc54)c4c([2H])c([2H])c([2H])c([2H])c34)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C40H28N2/c1-27-41-36-20-10-12-22-38(36)42(27)37-21-11-9-19-35(37)40-33-17-7-5-15-31(33)39(32-16-6-8-18-34(32)40)30-25-23-29(24-26-30)28-13-3-2-4-14-28/h2-26H,1H3/i2D,3D,4D,5D,6D,7D,8D,13D,14D,15D,16D,17D,18D
• InChIKey: PQMXCKRUFIUSBE-VHUFRVTESA-N
• XLogP: 10.64
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	10.64
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 2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole?

The IUPAC name of 2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole (CID 169071310) is 2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole.

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

The canonical SMILES for 2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccccc4-n4c(C)nc5ccccc54)c4c([2H])c([2H])c([2H])c([2H])c34)cc2)c([2H])c1[2H].

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

The InChIKey is PQMXCKRUFIUSBE-VHUFRVTESA-N. The full InChI is InChI=1S/C40H28N2/c1-27-41-36-20-10-12-22-38(36)42(27)37-21-11-9-19-35(37)40-33-17-7-5-15-31(33)39(32-16-6-8-18-34(32)40)30-25-23-29(24-26-30)28-13-3-2-4-14-28/h2-26H,1H3/i2D,3D,4D,5D,6D,7D,8D,13D,14D,15D,16D,17D,18D.

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

2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 549.76 g/mol, XLogP of 10.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169071310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).