1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one

C30H40N2O — CID 46189622

About 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one

1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one (PubChem CID 46189622) has the molecular formula C30H40N2O and a molecular weight of 444.66 g/mol. Its IUPAC name is 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one.

Molecular Properties

• Compound Name: 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one
• PubChem CID: 46189622
• Molecular Formula: C30H40N2O
• Molecular Weight: 444.66 g/mol
• Exact Mass: 444.31
• IUPAC Name: 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one
• SMILES: CC(=O)C=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C30H40N2O/c1-19(2)24-12-10-13-25(20(3)4)29(24)31-16-17-32(28(31)18-23(9)33)30-26(21(5)6)14-11-15-27(30)22(7)8/h10-22H,1-9H3
• InChIKey: RXISBLOZEGOQOE-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.66
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one?

The IUPAC name of 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one (CID 46189622) is 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one.

What is the SMILES notation for 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one?

The canonical SMILES for 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one is CC(=O)C=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.

What is the InChIKey of 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one?

The InChIKey is RXISBLOZEGOQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O/c1-19(2)24-12-10-13-25(20(3)4)29(24)31-16-17-32(28(31)18-23(9)33)30-26(21(5)6)14-11-15-27(30)22(7)8/h10-22H,1-9H3.

What are the key properties of 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one?

1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one has a molecular weight of 444.66 g/mol, XLogP of 8.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one is sourced from PubChem (CID 46189622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).