2,6-bis(ethenyl)aniline;2-[[2-ethenyl-4,6-di(propan-2-yl)phenyl]methyl]-4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazole

C39H45N3O — CID 143208855

About 2,6-bis(ethenyl)aniline;2-[[2-ethenyl-4,6-di(propan-2-yl)phenyl]methyl]-4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazole

2,6-bis(ethenyl)aniline;2-[[2-ethenyl-4,6-di(propan-2-yl)phenyl]methyl]-4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazole (PubChem CID 143208855) has the molecular formula C39H45N3O and a molecular weight of 571.81 g/mol. Its IUPAC name is 2,6-bis(ethenyl)aniline;2-[[2-ethenyl-4,6-di(propan-2-yl)phenyl]methyl]-4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazole.

Molecular Properties

• Compound Name: 2,6-bis(ethenyl)aniline;2-[[2-ethenyl-4,6-di(propan-2-yl)phenyl]methyl]-4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazole
• PubChem CID: 143208855
• Molecular Formula: C39H45N3O
• Molecular Weight: 571.81 g/mol
• Exact Mass: 571.36
• IUPAC Name: 2,6-bis(ethenyl)aniline;2-[[2-ethenyl-4,6-di(propan-2-yl)phenyl]methyl]-4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazole
• SMILES: C=Cc1cc(C(C)C)cc(C(C)C)c1Cc1nc(-c2c(CC)oc3ccccc23)cn1C.C=Cc1cccc(C=C)c1N
• InChI: InChI=1S/C29H34N2O.C10H11N/c1-8-20-14-21(18(3)4)15-23(19(5)6)24(20)16-28-30-25(17-31(28)7)29-22-12-10-11-13-27(22)32-26(29)9-2;1-3-8-6-5-7-9(4-2)10(8)11/h8,10-15,17-19H,1,9,16H2,2-7H3;3-7H,1-2,11H2
• InChIKey: WUFAUIWITKJYQS-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 56.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.81
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(ethenyl)aniline;2-[[2-ethenyl-4,6-di(propan-2-yl)phenyl]methyl]-4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazole?

The IUPAC name of 2,6-bis(ethenyl)aniline;2-[[2-ethenyl-4,6-di(propan-2-yl)phenyl]methyl]-4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazole (CID 143208855) is 2,6-bis(ethenyl)aniline;2-[[2-ethenyl-4,6-di(propan-2-yl)phenyl]methyl]-4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazole.

What is the SMILES notation for 2,6-bis(ethenyl)aniline;2-[[2-ethenyl-4,6-di(propan-2-yl)phenyl]methyl]-4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazole?

The canonical SMILES for 2,6-bis(ethenyl)aniline;2-[[2-ethenyl-4,6-di(propan-2-yl)phenyl]methyl]-4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazole is C=Cc1cc(C(C)C)cc(C(C)C)c1Cc1nc(-c2c(CC)oc3ccccc23)cn1C.C=Cc1cccc(C=C)c1N.

What is the InChIKey of 2,6-bis(ethenyl)aniline;2-[[2-ethenyl-4,6-di(propan-2-yl)phenyl]methyl]-4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazole?

The InChIKey is WUFAUIWITKJYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O.C10H11N/c1-8-20-14-21(18(3)4)15-23(19(5)6)24(20)16-28-30-25(17-31(28)7)29-22-12-10-11-13-27(22)32-26(29)9-2;1-3-8-6-5-7-9(4-2)10(8)11/h8,10-15,17-19H,1,9,16H2,2-7H3;3-7H,1-2,11H2.

What are the key properties of 2,6-bis(ethenyl)aniline;2-[[2-ethenyl-4,6-di(propan-2-yl)phenyl]methyl]-4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazole?

2,6-bis(ethenyl)aniline;2-[[2-ethenyl-4,6-di(propan-2-yl)phenyl]methyl]-4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazole has a molecular weight of 571.81 g/mol, XLogP of 10.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(ethenyl)aniline;2-[[2-ethenyl-4,6-di(propan-2-yl)phenyl]methyl]-4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazole is sourced from PubChem (CID 143208855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).