1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole

C40H52N2 — CID 46187115

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole

1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole (PubChem CID 46187115) has the molecular formula C40H52N2 and a molecular weight of 560.87 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole.

Molecular Properties

• Compound Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole
• PubChem CID: 46187115
• Molecular Formula: C40H52N2
• Molecular Weight: 560.87 g/mol
• Exact Mass: 560.41
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole
• SMILES: CC(C)=CCC(=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)c1ccc(C)cc1
• InChI: InChI=1S/C40H52N2/c1-26(2)18-23-37(32-21-19-31(11)20-22-32)40-41(38-33(27(3)4)14-12-15-34(38)28(5)6)24-25-42(40)39-35(29(7)8)16-13-17-36(39)30(9)10/h12-22,24-25,27-30H,23H2,1-11H3
• InChIKey: MBLVXKCPTMJGSQ-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.87
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole?

The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole (CID 46187115) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole.

What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole?

The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole is CC(C)=CCC(=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)c1ccc(C)cc1.

What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole?

The InChIKey is MBLVXKCPTMJGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2/c1-26(2)18-23-37(32-21-19-31(11)20-22-32)40-41(38-33(27(3)4)14-12-15-34(38)28(5)6)24-25-42(40)39-35(29(7)8)16-13-17-36(39)30(9)10/h12-22,24-25,27-30H,23H2,1-11H3.

What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole?

1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole has a molecular weight of 560.87 g/mol, XLogP of 12.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole is sourced from PubChem (CID 46187115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).