1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium

C35H36N3O+ — CID 140940385

About 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium

1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium (PubChem CID 140940385) has the molecular formula C35H36N3O+ and a molecular weight of 514.69 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium.

Molecular Properties

• Compound Name: 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium
• PubChem CID: 140940385
• Molecular Formula: C35H36N3O+
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.29
• IUPAC Name: 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-n1nc(C)[n+](C(C)C)c1-c1c(C(C)C)ccc2c1oc1ccccc12
• InChI: InChI=1S/C35H36N3O/c1-21(2)28-17-18-30-29-15-11-12-16-31(29)39-34(30)32(28)35-37(22(3)4)25(7)36-38(35)33-23(5)19-27(20-24(33)6)26-13-9-8-10-14-26/h8-22H,1-7H3/q+1
• InChIKey: BTCLDOHPXYUUNV-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium?

The IUPAC name of 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium (CID 140940385) is 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium.

What is the SMILES notation for 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium?

The canonical SMILES for 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium is Cc1cc(-c2ccccc2)cc(C)c1-n1nc(C)[n+](C(C)C)c1-c1c(C(C)C)ccc2c1oc1ccccc12.

What is the InChIKey of 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium?

The InChIKey is BTCLDOHPXYUUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N3O/c1-21(2)28-17-18-30-29-15-11-12-16-31(29)39-34(30)32(28)35-37(22(3)4)25(7)36-38(35)33-23(5)19-27(20-24(33)6)26-13-9-8-10-14-26/h8-22H,1-7H3/q+1.

What are the key properties of 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium?

1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium has a molecular weight of 514.69 g/mol, XLogP of 9.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 140940385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).