1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium

C39H37N2O+ — CID 166564040

About 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium

1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium (PubChem CID 166564040) has the molecular formula C39H37N2O+ and a molecular weight of 563.82 g/mol. Its IUPAC name is 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium.

Molecular Properties

• Compound Name: 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium
• PubChem CID: 166564040
• Molecular Formula: C39H37N2O+
• Molecular Weight: 563.82 g/mol
• Exact Mass: 563.38
• IUPAC Name: 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium
• SMILES: [2H]C([2H])([2H])C([2H])(c1cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-n1c(-c2c(C)ccc3c2oc2cc(-c4ccccc4)ccc23)[n+](C)c2ccccc21)C([2H])([2H])[2H]
• InChI: InChI=1S/C39H37N2O/c1-24(2)29-15-12-16-30(25(3)4)37(29)41-34-18-11-10-17-33(34)40(6)39(41)36-26(5)19-21-32-31-22-20-28(23-35(31)42-38(32)36)27-13-8-7-9-14-27/h7-25H,1-6H3/q+1/i1D3,2D3,3D3,4D3,24D,25D
• InChIKey: FCFFZAOFGVYTSK-WOEYHXPXSA-N
• XLogP: 10.24
• TPSA: 21.95 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.82
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium?

The IUPAC name of 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium (CID 166564040) is 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium.

What is the SMILES notation for 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium?

The canonical SMILES for 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium is [2H]C([2H])([2H])C([2H])(c1cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-n1c(-c2c(C)ccc3c2oc2cc(-c4ccccc4)ccc23)[n+](C)c2ccccc21)C([2H])([2H])[2H].

What is the InChIKey of 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium?

The InChIKey is FCFFZAOFGVYTSK-WOEYHXPXSA-N. The full InChI is InChI=1S/C39H37N2O/c1-24(2)29-15-12-16-30(25(3)4)37(29)41-34-18-11-10-17-33(34)40(6)39(41)36-26(5)19-21-32-31-22-20-28(23-35(31)42-38(32)36)27-13-8-7-9-14-27/h7-25H,1-6H3/q+1/i1D3,2D3,3D3,4D3,24D,25D.

What are the key properties of 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium?

1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium has a molecular weight of 563.82 g/mol, XLogP of 10.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium is sourced from PubChem (CID 166564040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).