1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole

C44H29N3 — CID 169070191

About 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole

1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole (PubChem CID 169070191) has the molecular formula C44H29N3 and a molecular weight of 604.77 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
• PubChem CID: 169070191
• Molecular Formula: C44H29N3
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.27
• IUPAC Name: 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c(-c3ccccc3-c3c4ccccc4c(-c4cccc(-c5cccnc5)c4)c4ccccc34)nc3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C44H29N3/c1-2-17-33(18-3-1)47-41-26-11-10-25-40(41)46-44(47)39-24-9-8-23-38(39)43-36-21-6-4-19-34(36)42(35-20-5-7-22-37(35)43)31-15-12-14-30(28-31)32-16-13-27-45-29-32/h1-29H/i1D,2D,3D,17D,18D
• InChIKey: VVVUNGAYJDDRGS-CXPJANBSSA-N
• XLogP: 11.39
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole?

The IUPAC name of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole (CID 169070191) is 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole.

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

The canonical SMILES for 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c(-n2c(-c3ccccc3-c3c4ccccc4c(-c4cccc(-c5cccnc5)c4)c4ccccc34)nc3ccccc32)c([2H])c1[2H].

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

The InChIKey is VVVUNGAYJDDRGS-CXPJANBSSA-N. The full InChI is InChI=1S/C44H29N3/c1-2-17-33(18-3-1)47-41-26-11-10-25-40(41)46-44(47)39-24-9-8-23-38(39)43-36-21-6-4-19-34(36)42(35-20-5-7-22-37(35)43)31-15-12-14-30(28-31)32-16-13-27-45-29-32/h1-29H/i1D,2D,3D,17D,18D.

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

1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 604.77 g/mol, XLogP of 11.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169070191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).